Datasets:
HUBioDataLab
/
pdbbind_full

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smiles
stringlengths
6
366
-logKd/Ki
float64
0.4
9.3
O=C([O-])Cc1ccc(O)c(O)c1
2.5
O=C([O-])C1CC1C(=O)Nc1cc(F)ccc1F
2.51
O=C([O-])c1ccc2occc2c1
2.51
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
2.52
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
2.52
CSCC(=O)[O-]
2.52
CCC1C(=O)N(c2nnn[nH]2)N=C1C
2.52
Nc1ncc(CCC([NH3+])C(=O)[O-])[nH]1
2.52
O=C([O-])c1c(O)cccc1O
2.52
[NH3+]C(CCC(=O)NC(CSCCN(CCCl)c1ccc(CCCC(=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-]
2.53
CC(C)C(=O)[O-]
2.54
Nc1nc2[nH]ccc2c(=O)[nH]1
2.55
CC(C)CC([NH3+])C(=O)[O-]
2.55
Cn1nc(-c2cccs2)cc1N
2.55
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
2.57
OCC(O)C1OC(O)C(O)C(O)C1O
2.57
C[Se]C1OC(C)C(O)C(O)C1O
2.57
[NH3+]Cc1ccc(C(=O)[O-])cc1
2.57
O=C([O-])CCc1c[nH]c2ccccc12
2.59
FC(F)(F)C(Cl)Br
2.59
O=C([O-])C1CC(=O)N(c2ccccc2O)C1
2.59
[NH3+]C(CC(=O)[O-])C(=O)[O-]
2.59
[NH3+]C(CC(=O)[O-])C(=O)[O-]
2.59
O=C([O-])C(C(=O)[O-])c1ccccc1
2.6
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
2.6
C[NH2+]CCCCC([NH3+])C(=O)[O-]
2.6
C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
2.6
Nc1ccncc1
2.6
COc1ccc2nc(N)sc2c1
2.6
O=C([O-])CCC(=O)[O-]
2.62
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12
2.62
CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-]
2.62
Cc1cc(C[NH3+])c(C)o1
2.62
NC(=O)CCC([NH3+])C(=O)[O-]
2.62
NC(=O)CCC([NH3+])C(=O)[O-]
2.62
O=C([O-])Cc1ccc([N+](=O)[O-])cc1
2.63
ClCCCl
2.64
CN1CCCC1=O
2.64
O=C([O-])c1ccc(-c2ccccc2)nc1
2.64
Nc1nc(O)c(N)c(O)n1
2.66
NC(=[NH2+])NCCCC(=O)[O-]
2.66
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-]
2.67
COC1(C(=O)[O-])CC(OC(C)=O)C(NC(C)=O)C(C(O)C(O)CO)O1
2.68
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21
2.68
COC(=O)C1CC([NH3+])C[NH+]1C
2.68
Oc1ccc2[nH]ccc2c1
2.68
Cc1ccc2[nH]ccc2c1
2.68
N=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F
2.69
Nc1nc2ncc(C(O)C(O)CO)nc2c(=O)[nH]1
2.7
[NH3+]C1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O
2.7
OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
2.7
O=c1[nH]cnc2cn[nH]c12
2.7
CCCCC(=O)[O-]
2.7
CC(=O)OCC[N+](C)(C)C
2.7
CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-]
2.7
Nc1nccc2ccccc12
2.7
OC1C[S+]2CCCC(O)C2C1O
2.7
CCC(=O)C(=O)[O-]
2.7
[NH3+]CCc1ccc(O)cc1
2.7
Nc1ccccc1OCc1cccnc1
2.7
C[NH2+]Cc1ccccc1-c1cccs1
2.7
Fc1ccc2[nH]ccc2c1
2.7
Oc1ccc2[nH]ccc2c1
2.7
C[NH+]1CCN(c2ccccc2C=NNC(N)=S)CC1
2.7
CC(C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O
2.7
CCCc1cc(=O)[nH]c(=[NH2+])[nH]1
2.7
CC(=O)OCC[N+](C)(C)C
2.7
[NH3+]C(CCCCB(O)O)(C(=O)[O-])C(F)F
2.7
C=CC[NH+](Cc1ccccc1C(=O)NC(C)CC)Cc1ccc2c(c1C(=O)[O-])OCC(CCC(=O)[O-])O2
2.7
CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc1ccc2c(c1C(=O)[O-])OCO2
2.7
COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc2ccc3c(c2C(=O)[O-])OCO3)cc1
2.7
O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21
2.7
C=C1CSC(C([NH3+])C(=O)[O-])N=C1C(=O)[O-]
2.7
[NH3+]C(C(=O)[O-])C1N=C(C(=O)[O-])CCS1
2.7
CC[B+]O
2.7
O=C1CCN(c2cccc([N+](=O)[O-])c2)C(=O)N1
2.71
O=C([O-])CCCC(=O)[O-]
2.72
O=S(=O)(O)CC[NH+]1CC[NH+](CCO)CC1
2.74
CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO
2.74
C[NH2+]CCCCC([NH3+])C(=O)[O-]
2.74
O=C([O-])C(O)C(=O)[O-]
2.74
COC1OC(CO)C(O)C(O)C1O
2.74
C=CS(=O)(=O)[O-]
2.75
NC(=[NH2+])NCCCC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)[O-]
2.76
CC(O)C(C)(O)C(=O)[O-]
2.76
CC(=O)Oc1c(C)cccc1C(=O)[O-]
2.77
CN(C)C(=[NH2+])NCCCC([NH3+])C(=O)[O-]
2.77
CN(C)S(=O)(=O)c1ccsc1
2.77
NS(=O)(=O)c1cc(Cl)sc1C(=O)[O-]
2.77
C=NCCCC
2.78
c1ccc(NCc2cccnc2)cc1
2.78
O=C1CN(c2ccccc2)S(=O)(=O)N1
2.8
[NH3+]Cc1ccccc1
2.8
O=C1Cc2ccccc2C1=Cc1ccc2c(c1C(=O)[O-])OCO2
2.8
CCn1c(O)cc(=O)n(CC)c1=S
2.8
O=C(c1ccccc1)N1CCCCC1
2.81
[NH2+]=C1N=C2NCC(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)N(C=O)C2C(=O)N1
2.81
O=C([O-])CCCC(=O)[O-]
2.82
Cn1c(=O)c2[nH]cnc2n(C)c1=O
2.82
OCC(O)C1OC(O)C(O)C(O)C1O
2.82