Datasets:

jglaser
/

binding_affinity

seq stringlengths 9 7.18k	smiles stringlengths 1 1.98k	affinity_uM float32 0 1M	neg_log10_affinity_M float32 0 15	smiles_can stringlengths 1 2.02k	affinity float32 -4.17 5.45
MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDELKVSYAVPKPNGCRKWETTFKKTSDDGEVYYSEEAKKKVEVLDTDYKSYAVIYATRVKDGRTLHMMRLYSRSPEVSPAATAIFRKLAGERNYTDEMVAMLPRQEECTVDEV	CCCCCCCCCCCCCCCCCCCC(=O)O	0.026	7.585027	CCCCCCCCCCCCCCCCCCCC(=O)O	0.691712
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN	OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O	500	3.30103	O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	-2.054668
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE	COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)C1=CC1	0.023	7.638272	COc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2=CC2)cc1	0.725847
AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPMASVKDRLGFAIYDKAEKEGKLIPGKSIVVESSSGNTGVSLAHLGAIRGYKVIITMPESMSLERRCLLRIFGAEVILTPAALGMKGAVAMAKKIVAANPNAVLADQFATKYNALIHEETTGPEIWEQTNHNVDCFIAGVGTGGTLTGVARALKKMGSHARIVAVEPTESPVLSGGKPGPHKIQGIGPGFVPDVLDRSLIDEVLCVAGDDAIETALKLTRSDGVFCGFSGGANVYAALKIAERPEMEGKTIVTVIPSFGERYLSTTLYRSVRDEV	OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CC(=O)O)[NH3+]	6.43	5.191789	CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O	-0.842542
YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKL	CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](C(=O)N)O[C@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)N[C@H]1CCCCNC1=O	0.185	6.732828	CO[C@@H]1[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	0.145386
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH	OC(=O)[C@@H](NC1=NC(C)(C)Cc2c1cccc2)Cc1ccccc1	27.200001	4.565431	CC1(C)Cc2ccccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=N1	-1.244087
SSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGSGSILWMAPEVIRMKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSL	Cc1ccc(cc1c1ccc2c(c1)[nH]c(=O)n2C)NC(=O)c1cccc(c1)C(F)(F)F	0.04	7.39794	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c(=O)n2C	0.571775
GMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVP	O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O	6,300	2.20066	O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	-2.760092
PFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGMSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)C	190	3.721246	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C	-1.785276
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR	OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(CC)cn2	0.21	6.677781	CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCC[C@H]3CCO)nc12	0.110096
ETADLKSLAKRIYEAYLKNFNMNKVKARVILSGSNNPPFVIHDMETLCMAEKTLQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C	1	6	CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O	-0.324415
EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPYRAYLARTY	O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2+]2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.05	7.30103	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O	0.509648
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE	CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C	2	5.69897	CCNC(=O)c1nc([C@@H]2CCCN2C(C)=O)[nH]c(=O)c1O	-0.517399
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA	OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)NC(=O)c1ccccc1	6,550	2.183759	O=C(Nc1ccn([C@H]2C[C@@H](F)[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1	-2.770927
YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE	C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C	0.0077	8.113509	Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	1.030511
MQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS	CC[NH+](CCNC(=O)[C@@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C)CC	0.21	6.677781	CC[NH+](CC)CCNC(=O)[C@@H]1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C	0.110096
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLLKQQFDQEIKVMAKCQHENLVELLGFSLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT	NC(=O)C[C@H]1CCc2c1c1c(ncnc1s2)O[C@@H]1CC[C@H](CC1)[NH+]1CCOCC1	0.07	7.154902	NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c3c21	0.415968
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH	O=C([C@@H]1C=Nc2c1cccc2)c1ccco1	28	4.552842	O=C(c1ccco1)[C@@H]1C=Nc2ccccc21	-1.252157
VKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTIDK	OC[C@H]([C@H]([C@@H]1O[C@@H](C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O	0.00018	9.744727	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C[C@@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	2.076251
VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC	OC(=O)C[C@H](c1ccc2c(c1)nnn2C)c1ccc(c(c1)C)Cl	44	4.356547	Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl	-1.377998
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEEALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLSRGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRGTAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQDAIAVRLAEYAGHQAPEG	COc1cccc(c1C(=O)N[C@@H](B(O)O)C)OC	33	4.481486	COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O	-1.297902
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG	C[N@@H+]1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1	1.93	5.714443	C[NH+]1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1	-0.50748
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY	Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br	3	5.522879	O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1	-0.630287
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG	COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)c1ccccc1CC(=O)O	0.14	6.853872	COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1	0.222984
DNVILELTVRNHPGVMTHVCGLFARRAFNVEGILCLPIQDSDKSHIWLLVNDDQRLEQMISQIDKLEDVVKVQRNQSDPTMFNKIAVFFQ	[NH3+][C@H](C(=O)O)C(C)C	23	4.638272	CC(C)[C@H]([NH3+])C(=O)O	-1.19739
SIGLAHNVTILGSGETTVVLGHGYGTDQSVWKLLVPYLVDDYKVLLYDHMGAGTTNPDYFDFDRYSSLEGYSYDLIAILEEFQVSKCIYVGHSMSSMAAAVASIFRPDLFHKLVMISPTPRLINTEEYYGGFEQKVMDETLRSLDENFKSLSLGTAPLLLACDLESAAMQEYCRTLFNMRPDIACCITRMICGLDLRPYLGHVTVPCHIIQSSNDIMVPVAVGEYLRKNLGGPSVVEVMPTEGHLPHLSMPEVTIPVVLRHIRQDID	COCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.284	6.546682	COCCOCCOCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1	0.026051
EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAP	C[NH+]1CCN(CC1)c1ccc(c(c1)Nc1nccc(n1)c1cc(cn1C)C(=O)N)OC(F)(F)F	0.015	7.823909	Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CC[NH+](C)CC3)ccc2OC(F)(F)F)n1	0.844854
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS	Brc1ccc2c(c1)c1nc([nH]c(=O)c1o2)c1ccc(cc1Cl)NCC1CC[NH2+]CC1	0.007	8.154902	O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12	1.057047
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI	COc1nc(nc(c1F)C)N1C[C@@H]2[C@](C1)(NC(=N)N(C2=O)C)c1c(F)cccc1F	0.02	7.69897	COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F	0.764759
FDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATEKSRSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAR	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)C1=CN=C2[C@H]1C=C(C=N2)c1ccc(cc1)OC)F	0.169	6.772113	CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CN=C3N=CC(c4ccc(OC)cc4)=C[C@@H]23)c1F	0.170571
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH	OC1=C(C2=Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)C(=O)N([N@@H+]2[C@H]1CCC2)CCC(C)(C)C	0.01	8	CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)[C@@H]2CCC[N@@H+]21	0.957743
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPENKHKNRYINILAYDHSRVKLRPLPSKHSDYINANYVDGYNKAKAYIATQGPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNIIVTLKSTKIHACYTVRRFSIRNTKVKQNERVVIQYHYTQWPDMGVPEYALPVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGKETE	OC(=O)c1ccccc1SCc1ccc(c(c1)Cl)Cl	5.8	5.236572	O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1	-0.813833
HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK	C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N	4.1	5.387216	C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21	-0.717258
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA	[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC1=O)O2)CCC(=O)N)Cc1ccccc1)CC(=O)O)CC(C)C)[C@H](O)C	50	4.30103	CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2ON2C(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O	-1.413589
GPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTGISQGEADINIAFYQRDHGDGSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	0.000046	10.337242	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	2.4561
ELPEDPRWELPRDRLVLGKPLGEGFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE	COc1cc(OC)c(c(c1Cl)N1Cc2cnc(nc2N(C1=O)C1CCN(CC1)C(=O)C)Nc1ccccc1)Cl	0.00106	8.974694	COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(C)=O)CC3)C2=O)c1Cl	1.582599
ILPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILQG	O[C@@H](Cn1nc(c2c1CCN(C2)C(=O)C)c1ccc(c(c1)SCC(=O)N1CCCC1)C(F)(F)F)C[N@@H+]1CC[C@@H](CC1)C(O)(C)C	0.15	6.823909	CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2C[C@H](O)C[NH+]2CCC(C(C)(C)O)CC2)C1	0.203776
SEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH	CCc1sc2c(c1c1cc(N3CC[N@H+](CC3)C)c(c(c1C)Cl)O)c(ncn2)O[C@@H](C(=O)O)Cc1ccccc1	0.07	7.154902	CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cc(N2CC[NH+](C)CC2)c(O)c(Cl)c1C	0.415968
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPEEIRVSINEKCGKEFSEF	C[N@H+]1CCC[C@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=NC1	2.94	5.531652	C[N@H+]1CCC[C@H]1CCn1cc(C2=C(C3=c4ccccc4=NC3)C(=O)NC2=O)c2ccccc21	-0.624663
SLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRKKITIAILQLQEEGKLHMMKEKWW	OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(C)C	0.0129	7.88941	CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	0.886846
AEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA	O=C(N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)Cc1ccc(cc1)O)OCc1ccccc1	4.1	5.387216	O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	-0.717258
EKNVKEITDATKEPYNSVVAFVGGTGVVVGKNTIVTNKHIAKSNDIFKNRVSAHHSSKGKGGGNYDVKDIVEYPGKEDLAIVHVHETSTEGLNFNKNVSYTKFADGAKVKDRISVIGYPKGAQTKYKMFESTGTINHISGTFMEFDAYAQPGNSGSPVLNSKHELIGILYAGSGKDSEKNFGVYFTPQLKEFIQNNIEK	O=C(N[C@@H]([P@H](=O)O)Cc1ccccc1)OCc1ccccc1	3.5	5.455932	O=C(N[C@H](Cc1ccccc1)[P@H](=O)O)OCc1ccccc1	-0.673205
VNYCRLPCRGDNYHVGCGEPAYAQECGQSPRTRELLKEHRNEILSKINDVRDHVAKGSWGLPVAARMKVVVWDAELAGLAKRHTKGCVGETHACRNTERFWLPGQLNFKYSGDKLPRIKELIDDAVKKGHLQKHNITREIIENYRENGPNGDVKELALAISDRVTAVGCGLTTWEDGAKARALLTCNFSSQNTRGRPVYKIGNSPGEKCIEKDETYKNLCSATEPIDPNKSN	CCCCC/C=C\C/C=C\C=C\C=C\C[C@H](CCCC(=O)O)O	0.1333	6.87517	CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H](O)CCCC(=O)O	0.236638
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT	Cc1nc2c(O)cccc2c(=O)[nH]1	0.4	6.39794	Cc1nc2c(O)cccc2c(=O)[nH]1	-0.069304
NIKTMIPGVPQIDAESYILIDYNSGKVLAEQNADVRRDPASLTKMMTSYVIGQAMKAGKFKETDLVTIGNMFLKPGMQVPVSQLIRGINLQSGNDACVAMADFAAGSQDAFVGLMNSYVNALGLKNTHFQTVHGLDADGQYSSARDMALIGQALIRDVPNEYSIYKEKEFTFNGIRQLNRNGLLWDNSLNVDGIKTGHTDKAGYNLVASATEGQMRLISAVMGGRTFKGREAESKKLLTWGFRFFETVNPLKVGKEFASEPVWFGDSDRASLGVDKDVYLTIPRGRMKDLKASYVLNSSELHAPLQKNQVVGTINFQLDGKTIEQRPLVVLQEIPEGNFF	[NH3+]Cc1ccc(cc1)C(=O)N[C@H]1Cc2cccc(c2OB1O)C(=O)O	0.0016	8.79588	[NH3+]Cc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1	1.467965
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL	C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)Nc1ccc(cc1)Oc1ccnc(n1)N	0.05	7.30103	C[NH+]1CC[NH+](Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1	0.509648
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR	Clc1ccc2c(c1)N(CC2(C)C)C(=O)C[N@@H+]1CC[NH2+][C@@H](C1)C	5.5	5.259637	C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CC[NH2+]1	-0.799046
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEE	CC(=O)c1cc(c2n1cccc2)c1ccccn1	12.6	4.89963	CC(=O)c1cc(-c2ccccn2)c2ccccn12	-1.029839
PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSRELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECEIMSSAKRPLKLNWENPDIMSELLFQNNIIMFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEWVRNSHTIMQIQCKQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLVHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTT	C[C@@H]1Cn2ncc(c2CN1c1ccnc2c1cc[nH]2)c1ccc(cc1)S(=O)(=O)N(C)C	0.069	7.161151	C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12	0.419974
PVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYMELIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMFDEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLSNSCLESDFTSGGVCHSDPKMTSNMLAFLGENAEVKEMMTTWTLQKGIPLLVVKQDGCSLRLQQERFLQGVFQEDPEWRALQERYLWHIPLTYSTSSSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGYYIVHYEGHGWDQLITQLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKALDMTYYLQHETSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDRQSWSDKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNIPTDVLKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEKLLKLIELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKKFDLGSYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLETITKNIKWLEKNLPTLRTWLMVNTRHHH	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCC[NH3+])Cc1ccccc1)CO)Cc1ccccc1)C)CC1=NC=NC1)CC1=NC=NC1)NC(=O)[C@@H](C[P@@](=O)([C@H](CCc1ccccc1)[NH3+])O)CC(C)C	0.026	7.585027	CC(C)C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	0.691712
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG	ONC(=O)CCCCC[NH3+]	0.13	6.886056	[NH3+]CCCCCC(=O)NO	0.243617
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYREHTIEEWKELIYKEVMN	CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)C1=c2ccccc2=NC1)Cl	0.057	7.244125	CCNC(=O)N1CCC(Nc2ncc(Cl)c(C3=c4ccccc4=NC3)n2)CC1	0.473167
GQLIDGVWHDTWYDTKSTGGKFQRSASAFRNWLTADGAPGPTGTGGFIAEKDRYHLYVSLACPWAHRTLIMRKLKGLEPFISVSVVNPLMLENGWTFDDSFPGATGDTLYQNEFLYQLYLHADPHYSGRVTVPVLWDKKNHTIVSNESAEIIRMFNTAFDALGAKAGDYYPPALQTKIDELNGWIYDTVNNGVYKAGFATSQEAYDEAVAKVFESLARLEQILGQHRYLTGNQLTEADIRLWTTLVRFDPVYVTHFKCDKHRISDYLNLYGFLRDIYQMPGIAETVNFDHIRNHYFRSHKTINPTGIISIGPWQDLDEPHGRDVRFG	O=C(N[C@H]([C@@H]([NH2+]CC(=O)O)O)CSC1=C(C)C(=O)c2c(C1=O)cccc2)CC[C@@H](C(=O)O)[NH3+]	4.3	5.366531	CC1=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)[C@H](O)[NH2+]CC(=O)O)C(=O)c2ccccc2C1=O	-0.730518
EVQLQQSGTVLARPGASVKMSCKASGYTFTNYWMHWIKQRPGQGLEWIGTIYPGNSDTTYSQKFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCSRRNYGSSYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD	OC[C@H]1O[C@@H]2C[C@@H]1O[P@](=O)(O)OC[C@H]1O[C@@H](n3c(=O)nc([C@@H]4N2C(=O)NC(=O)[C@]4(C)O)c(C)c3)C[C@@H]1O	0.19	6.721246	Cc1cn2c(=O)nc1[C@@H]1N(C(=O)NC(=O)[C@]1(C)O)[C@H]1C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1	0.137961
AGLVPRGSHMKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSEYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNP	O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1nnn[nH]1	20	4.69897	O=c1c2ccccc2oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc12	-1.158478
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPPDYLNAAVALETSLAPEELLNHTQRIELQQGRGGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW	O[C@@H]1[C@@H](CO[P@](=O)(C[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.32	6.49485	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	-0.007177
STAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVQPPDVVSFRSTWVKRIQENKQKWKERAAS	CCC(Nc1ncnc2c1cc(OC)c(c2OC)OC)CC	0.035	7.455932	CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12	0.608952
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLSLDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKRQK	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O	0.23	6.638272	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O	0.084768
QTGGSFDQQGVFVKGYAMLGVTDEGESGFYRTTFNCNELPTDECLWAWQKNQDIPQLTSISWSPSSQRTEWVYVRLGYDITQYNFFLDQTEGMTDAETLRQRAEIRFLRALHYWYFLDLFGKAPFKEHFSNDLPVEKKGTELYTYIQNELNEIEADMYEPRQAPFGRADKAANWLLRARLYLNAGVYTGQTDYAKAEEYASKVIGSAYKLCTNYSELFMADNDENENAMQEIILPIRQDGVKTRNYGGSTYLVCGTRVAGMPRMGTTNGWSCIFARAAMVQKFFSNLEDVPMLPADVEIPTKGLDTDEQIDAFDAEHGIRTEDMIKAAGDDRALLYSGVGGGRRKIQTDAISGFTDGLSIVKWQNYRSDGKPVSHATYPDTDIPLFRLAEAYLTRAEAIFRQGGDATGDINELRKRANCTRKVQTVTEQELIDEWAREFYLEGRRRSDLVRFGMFTTNKYLWDWKGGAMNGTSVASYYNKYPIPVSDINNNRNMSQNEGYK	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO	146	3.835647	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	-1.711936
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ	Clc1cccc(c1)N1C(=O)[C@H](C=C([C@H]1C)c1c(C)noc1C)C(=O)NCc1ccc(cc1)S(=O)(=O)C	0.017	7.769551	Cc1noc(C)c1C1=C[C@H](C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(=O)N(c2cccc(Cl)c2)[C@@H]1C	0.810007
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFP	NC(=O)c1cc2c(nc1N)nc(nc2C1=NC=CC1)C(C)(C)C	0.1	7	CC(C)(C)c1nc(C2=NC=CC2)c2cc(C(N)=O)c(N)nc2n1	0.316664
RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTWAFWETELSFTVV	C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1	1,300	2.886057	C[N@H+]1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2	-2.320698
GTYCGAPILGPGSAPKLSTKTKFWRSSTTPLPPGTYEPAYLGGKDPRVKGGPSLQQVMRDQLKPFTEPRGKPPKPSVLEAAKKTIINVLEQTIDPPEKWSFTQACASLDKTTSSGHPHHMRKNDCWNGESFTGKLADQASKANLMFEGGKNMTPVYTGALKDELVKTDKIYGKIKKRLLWGSDLATMIRCARAFGGLMDELKAHCVTLPIRVGMNMNEDGPIIFERHSRYKYHYDADYSRWDSTQQRAVLAAALEIMVKFSSEPHLAQVVAEDLLSPSVVDVGDFKISINEPSGVPCTSQWNSIAHWLLTLCALSEVTNLSPDIIQANSLFSFYGDDEIVSTDIKLDPEKLTAKLKEYGLKPTRPDGPLVISEDLNGLTFLRRTVTRDPAGWFGKLEQSSILRQMYWTRGPNHEDPSETMSQRPIQLMSLLGEAALHGPAFYSKISKLVIAELKEGMDYVPRQEPMFRWMRFSDLSTWEGDRNLAPSFVNEDGVE	O=Cc1c(COP(=O)(O)O)c(/N=N/c2cc3c(c(c2)S(=O)(=O)O)cc(cc3S(=O)(=O)O)N(=O)=O)nc(c1O)C	0.45	6.346787	Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O	-0.102097
ETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKRFERSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPW	C[N@@H+]1CCC[C@H]1c1cccnc1	0.017	7.769551	C[N@@H+]1CCC[C@H]1c1cccnc1	0.810007
SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC(C)C	55	4.259637	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)O)C(C)C	-1.440125
TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCDHMSIDDMMFVLQGQWMRLCTSATESEVLRGKNLLRNALVSHLDGTTPVCEDIGRSLLTYGRRIPLAEWESRIAEVDARVVREVCSKYFYDQCPAVAGFGPIEQLPDYNRIRSGMFWLRF	CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C	0.0063	8.20066	CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC	1.086381
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS	Fc1cc(F)c(c(c1)c1[nH]ncc1)O	357	3.447332	Oc1c(F)cc(F)cc1-c1ccn[nH]1	-1.960877
MRQLLLISDLDNTWVGDQQALEHLQEYLGDRRGNFYLAYATGRSYHSARELQKQVGLMEPDYWLTAVGSEIYHPEGLDQHWADYLSEHWQRDILQAIADGFEALKPQSPLEQNPWKISYHLDPQACPTVIDQLTEMLKETGIPVQVIFSSGKDVDLLPQRSNKGNATQYLQQHLAMEPSQTLVCGDSGNDIGLFETSARGVIVRNAQPELLHWYDQWGDSRHYRAQSSHAGAILEAIAHFDFLS	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	101,000	0.995679	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	-3.53258
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW	O=C(c1ccccc1)CSc1[nH]c2c(n1)c(=O)[nH]c(n2)N	9.7	5.013228	Nc1nc2[nH]c(SCC(=O)c3ccccc3)nc2c(=O)[nH]1	-0.957013
DNEIERVFVWDLDETIIIFHSLLTGTFASRYGKDTTTSVRIGLMMEEMIFNLADTHLFFNDLEDCDQIHVDDVSSDDNGQDLSTYNFSADGFHSGVDWMRKLAFRYRRVKEMYNTYKNNVGGLIGTPKRETWLQLRAELEALTDLWLTHSLKALNLINSRPNCVNVLVTTTQLIPALAKVLLYGLGSVFPIENIYSATKTGKESCFERIMQRFGRKAVYVVIGDGVKHNMPFWRISCHADLEALRHALELEYL	Fc1cccc(c1)C(=O)N/N=C/c1ccc(o1)Sc1ncccn1	3	5.522879	O=C(N/N=C/c1ccc(Sc2ncccn2)o1)c1cccc(F)c1	-0.630287
DTLEGSMAQLKKGLESGTVLIQFEQLYRKKPGLAITFAKLPQNLDKNRYKDVLPYDTTRVLLQGNEDYINASYVNMEIPAANLVNKYIATQGPLPHTCAQFWQVVWDQKLSLIVMLTTLTERGRTKCHQYWPDPPDVMNHGGFHIQCQSEDCTIAYVSREMLVTNTQTGEEHTVTHLQYVAWPAHGVPDDSSDFLEFVNYVRSLRVDSEPVLVHSSAGIGRTGVLVTMETAMCLTERNLPIYPLDIVRKMRDQRAMMVQTSSQYKFVCEAILRVYEEGLV	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)OP(=O)(O)O)C)NC(=O)[C@H](Cc1ccccc1)[NH3+]	0.1273	6.895172	C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O	0.249461
MKQQEVRQRAFAMPLTSPAFPPGPYRFVNREYMIITYRTDPAAIEAVLPEPLQMAEPVVRYEFIRMPDSTGFGDYSESGQVIPVTFRGERGSYTLAMFLDDQPPLAGGRELWGFPKKAGKPRLEVHQDTLVGSLDFGPVRIATGTMGYKYEALDRSALLASLAEPNFLLKIIPHVDGSPRICELVRYHTTDVAIKGAWSAPGSLELHPHALAPVAALPVLEVLSARHFVCDLTLDLGTVVFDYL	CCCC(=O)C	0.7	6.154902	CCCC(C)=O	-0.225111
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE	O=C1C=C(N=C([C@H]1O)C(=O)O)c1ccccc1C	0.002	8.69897	Cc1ccccc1C1=CC(=O)[C@H](O)C(C(=O)O)=N1	1.405838
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPP	O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1	2	5.69897	CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O	-0.517399
GPAIPIKHFPKHVADLHASSGFTEEFEEVQSCTVDLGITADSSNHPDNKHKNRYINIVAYDHSRVKLAQLAEKDGKLTDYINANYVDGYNRPKAYIAAQGPLKSTAEDFWRMIWEHNVEVIVMITNLVEKGRRKCDQYWPADGSEEYGNFLVTQKSVQVLAYYTVRNFTLRNTKIRVVTQYHYTQWPDMGVPEYSLPVLTFVRKAAYAKRHAVGPVVVHCSAGVGRTGTYIVLDSMLQQIQHEGTVNIFGFLKHIRSQRNYLVQTEEQYVFIHDTLVEAILS	CCOc1ccc(cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1)C(F)(F)F	1.1	5.958607	CCOc1ccc(C(F)(F)F)cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1	-0.350951
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ	COc1cc(ccc1Nc1ncc2c(n1)c(ncc2)NCC(C)(C)C)c1cnn(c1)C	0.018	7.744728	COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1	0.794093
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDV	O=C([C@@H](n1c(nc2c1cc(F)c(c2)F)c1ccc(cc1)Cl)C1CCCCC1)Nc1ccc(cc1Cl)C(=O)O	0.0087	8.060481	O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1	0.996516
GQDRSEATLIKRFKGEGVRYKAKLIGIDEVSAARGDKLCQDSMMKLKGVVAGARSKGEHKQKIFLTISFGGIKIFDEKTGALQHHHAVHEISYIAKDITDHRAFGYVCGKEGNHRFVAIKTAQAAEPVILDLRDLFQLIYELKQREELEKKA	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])Cc1ccccc1)CC(=O)O)CC(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N	1.5	5.823909	CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)O	-0.437303
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINT	CC[NH+](CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)C[C@]12C[C@](C1)(C2)c1ccc(cc1)C(F)(F)F)CC	0.000398	9.400117	CC[NH+](CC)CCN(C[C@]12C[C@](c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2	1.855328
KPTKVTLVKSAKNEEYGLRLASHIFVKEISQDSLAARDGNIQEGDVVLKINGTVTENMSLTDAKTLIERSKGKLKMVVQR	CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CC(=O)O)CC(=O)O)CC(C)C)CCC(=O)O)C	16.799999	4.774691	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O	-1.109935
EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDDLPKEKLKELIFEETARFQ	O=C1N(CCc2c1cc([nH]2)c1ccnc(n1)NC1CCOCC1)Cc1ccccc1	0.00032	9.49485	O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1	1.91606
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL	COc1cccc(c1)[C@H](c1sc(nc1N)Nc1ccccc1)O	3.1	5.508638	COc1cccc([C@@H](O)c2sc(Nc3ccccc3)nc2N)c1	-0.639417
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH	Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C	0.029	7.537602	CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O	0.661309
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV	N#C[C@@]1(NC(=O)C2([NH3+])CCCCC2)C[C@@H]1c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CC[N@H+](CC1)C	0.078	7.107905	C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc([C@H]4C[C@@]4(C#N)NC(=O)C4([NH3+])CCCCC4)cc3)cc2)CC1	0.38584
MACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKARKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQARAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIVRLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLSFHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIFDVPVERVQPFYAALKEFVDLMNSKESKFTFKMNPGDVITFDNWRLLHGRRSYEAGTEISRHLEGAYADWDVVMSRLRILRQRVEN	OC(=O)CCC[N+]1(C)CCCC1	0.49	6.309804	C[N+]1(CCCC(=O)O)CCCC1	-0.125806
ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR	ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)Nc1ccc(cc1)C	0.003	8.522879	Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1	1.292949
RSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKVIGGDSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA	N#CCC[N@@H+](CCP(=O)(O)O)CCn1cnc2c1nc(N)[nH]c2=O	0.07	7.154902	N#CCC[N@H+](CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O	0.415968
ALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHILHKARFSYILPILGICNEPFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFTIIYMPPENYEPIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK	Clc1ccccc1NC(=O)c1cnn2c1cccc2	1.5	5.823909	O=C(Nc1ccccc1Cl)c1cnn2ccccc12	-0.437303
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE	C/C(=C\C=C/C(=C\C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C	0.1	7	CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1	0.316664
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER	[NH3+]CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C)CC1=CN=C2[C@@H]1C=CC=C2)C(=O)N)CO)CC(=O)O)CCC3	0.033	7.481486	C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CN=C4C=CC=C[C@H]34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2	0.625334
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTKTVWDWELMN	COC(=O)c1c(O)cc(c(c1CCc1nccn1Cc1ccccc1)Cl)O	1.38	5.860121	COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1	-0.414089
DNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGA	[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+]	754	3.122629	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O	-2.169037
EQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFPPEEAET	Brc1cc2c(s1)c(cnc2N)C(=O)N	77	4.113509	NC(=O)c1cnc(N)c2cc(Br)sc12	-1.533804
EHLSIVTLEEAPFVIVEDVDPLSGTCMRNTVPCRKQIRPENRTEEGGNYIKRCCKGFCIDILKKIAKTVKFTYDLYLVTNGKHGKKINGVWNGMIGEVVTKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVAFLEPFSADVWVMMFVMLLIVSAVAVFVFESFTIGKAIWLLWGLVFNNSLPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQRRYVDQVSGLSDKKFQRPNDFSPAFRFGTVPNGSTERNIRNNYLEMHSYMVKFNQRSVQDALLSLKSGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFATTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNESQLDIDNMAGVFYMLAAAMALSLITFIMEHLFYKS	C[C@]12[NH2+][C@@H](c3c2cccc3)Cc2c1cccc2	1.6	5.79588	C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12	-0.455272
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE	OC1=CCC(=CN1Cc1ccccc1)c1c(C)noc1C	0.23	6.638272	Cc1noc(C)c1C1=CN(Cc2ccccc2)C(O)=CC1	0.084768
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ	CO[C@@H](C(=O)N[C@@H](C(=O)N1[C@H]2C[C@H](O)[C@H](C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(=N)N)O)[C@@H](C(C)C)Cl)COS(=O)(=O)O	0.0057	8.244125	CO[C@H](COS(=O)(=O)O)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@H](Cl)C(C)C	1.114246
KEALEIEKNSRKPPPYKHIKANKVIGKVQIQVADLSEIPRCNCKPADENPCGLESECLNRMLQYECHPQVCPAGDRCQNQCFTKRLYPDAEIIKTERRGWGLRTKRSIKKGEFVNEYVGELIDEEECRLRIKRAHENSVTNFYMLTVTKDRIIDAGPKGNYSRFMNHSCNPNCETQKWTVNGDVRVGLFALCDIPAGMELTFNYNLDCLGRTECHCGADNCSGFLG	CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)C	3.2	5.49485	CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC	-0.648256
PAWEIPRESIKLVKKLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAFLEEANLMKTLQHDKLVRLYAVVTKEEPIYIITEFMAKGSLLDFLKSDEGGKVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFGLARVIEGAKFPIKWTAPEAINFGCFTIKSNVWSFGILLYEIVTYGKIPYPGRTNADVMSALSQGYRMPRMENCPDELYDIMKMCWKEKAEERPTFDYLQSVLDDFY	Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C	0.009	8.045757	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21	0.987077
EVQLQQPGAELVRPGGSVKLSCKASGYSFTTYWMNWVKQRPGQGLEWIGMIQPSDSETRLNQKFKDKATLTLDRSSSTVYMQLSSPTSDDSAVYYCARTGRGDAWLTYWGQGTSVTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR	CC[C@@H]([C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)CC(C)C)[C@H](CC)C)CC(=O)N)[C@H](O)C)CC1=CN=C2[C@@H]1C=CC=C2)C	0.0303	7.518558	CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O	0.6491
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND	ONC(=O)[C@@H](c1ccc(cc1)Br)NC(=O)OC(C)(C)C	0.08	7.09691	CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1	0.378791

End of preview. Expand in Data Studio

How to use the data sets

This dataset contains 1.9M unique pairs of protein sequences and ligand SMILES with experimentally determined binding affinities. It can be used for fine-tuning a language model.

The data comes from the following sources:

BindingDB
PDBbind-cn
BioLIP
BindingMOAD

Use the already preprocessed data

Load a test/train split using

from datasets import load_dataset
train = load_dataset("jglaser/binding_affinity",split='train[:90%]')
validation = load_dataset("jglaser/binding_affinity",split='train[90%:]')

Optionally, datasets with certain protein sequences removed are available. These can be used to test the predictive power for specific proteins even when these are not part of the training data.

train_no_kras (no KRAS proteins)

Loading the data manually

The file data/all.parquet contains the preprocessed data. To extract it, you need download and install [git LFS support] https://git-lfs.github.com/].

Pre-process yourself

To manually perform the preprocessing, download the data sets from

BindingDB

In bindingdb, download the database as tab separated values https://bindingdb.org > Download > BindingDB_All_2021m4.tsv.zip and extract the zip archive into bindingdb/data

Run the steps in bindingdb.ipynb

PDBBind-cn

the Index files (1)
the general protein-ligand complexes (2)
the refined protein-ligand complexes (3)

Extract those files in pdbbind/data

Run the script pdbbind.py in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 pdbbind.py).

Perform the steps in the notebook pdbbind.ipynb

BindingMOAD

Go to https://bindingmoad.org and download the files every.csv (All of Binding MOAD, Binding Data) and the non-redundant biounits (nr_bind.zip). Place and extract those files into binding_moad.

Run the script moad.py in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 moad.py).

Perform the steps in the notebook moad.ipynb