molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4638245 |
|
Ki |
= |
1.9 |
nM |
595.05 |
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1 |
Homo sapiens |
CHEMBL4618305 |
single protein format |
CHEMBL3115901 |
OBDepict
OH
O
HN
H
N
H
O
H
HN
O
NH
2
HN
NH
2
|
Ki |
= |
40.0 |
nM |
522.65 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3594313 |
OBDepict
H
3
C
S
O
O
N
H
HN
O
O
H
NH
HN
NH
2
|
Ki |
= |
41.0 |
nM |
533.65 |
CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2 |
Homo sapiens |
CHEMBL3595071 |
single protein format |
CHEMBL211973 |
OBDepict
HO
O
NH
H
N
H
O
HN
O
NH
NH
2
|
IC50 |
= |
100.0 |
nM |
519.65 |
N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL3115900 |
OBDepict
OH
O
HN
H
N
H
O
H
HN
O
OH
HN
NH
2
|
Ki |
= |
100.0 |
nM |
523.63 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115904 |
OBDepict
NH
2
NH
HN
N
H
H
N
H
O
O
N
H
H
O
OH
NH
H
2
N
|
Ki |
= |
100.0 |
nM |
516.65 |
N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115901 |
OBDepict
OH
O
HN
H
N
H
O
H
HN
O
NH
2
HN
NH
2
|
IC50 |
= |
130.0 |
nM |
522.65 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119480 |
single protein format |
CHEMBL3115897 |
OBDepict
OH
O
NH
H
N
H
O
H
NH
O
NH
NH
2
|
Ki |
= |
200.0 |
nM |
507.64 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3934882 |
OBDepict
O
O
HN
H
CH
3
CH
3
N
CH
3
O
H
N
H
F
NH
2
N
|
Ki |
= |
220.0 |
nM |
567.67 |
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 |
Homo sapiens |
CHEMBL3855500 |
single protein format |
CHEMBL215639 |
OBDepict
OH
O
HN
H
NH
O
CH
3
CH
3
N
H
O
NH
NH
2
|
IC50 |
= |
250.0 |
nM |
515.61 |
CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccc3ccccc3c2C1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL3115900 |
OBDepict
OH
O
HN
H
N
H
O
H
HN
O
OH
HN
NH
2
|
IC50 |
= |
260.0 |
nM |
523.63 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119480 |
single protein format |
CHEMBL3115894 |
OBDepict
OH
O
N
H
H
NH
O
N
H
O
HN
NH
NH
2
|
Ki |
= |
300.0 |
nM |
528.7 |
N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115903 |
OBDepict
NH
2
NH
HN
O
O
NH
H
O
OH
HN
NH
2
|
Ki |
= |
300.0 |
nM |
536.68 |
N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115898 |
OBDepict
OH
O
N
H
H
NH
O
H
N
H
O
NH
NH
2
|
Ki |
= |
300.0 |
nM |
557.7 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115899 |
OBDepict
OH
O
N
H
H
NH
O
H
N
H
O
NH
NH
2
|
Ki |
= |
300.0 |
nM |
557.7 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL425613 |
OBDepict
HO
O
N
H
H
N
H
O
H
3
C
CH
3
H
N
H
O
NH
H
2
N
|
IC50 |
= |
350.0 |
nM |
479.58 |
CC(C)[C@@H](NCC(=O)O)C(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C1Cc2ccccc2C1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL3115893 |
OBDepict
HO
O
N
H
H
HN
O
N
H
O
N
H
HN
NH
2
|
Ki |
= |
400.0 |
nM |
514.67 |
N=C(N)c1ccc(CNC(=O)C(CC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL215357 |
OBDepict
HO
O
N
H
H
HN
O
CH
3
CH
3
N
H
O
NH
H
2
N
|
IC50 |
= |
430.0 |
nM |
515.61 |
CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2cccc3cccc(c23)C1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL3115904 |
OBDepict
NH
2
NH
HN
N
H
H
N
H
O
O
N
H
H
O
OH
NH
H
2
N
|
IC50 |
= |
470.0 |
nM |
516.65 |
N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1 |
Homo sapiens |
CHEMBL3119480 |
single protein format |
CHEMBL3115905 |
OBDepict
NH
2
NH
HN
N
H
H
N
H
O
O
NH
2
H
NH
H
2
N
|
Ki |
= |
500.0 |
nM |
444.58 |
N=C(N)NCCC[C@H](NC(=O)[C@H](N)C1CCCCC1)C(=O)NCc1ccc(C(=N)N)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL215295 |
OBDepict
HO
O
N
H
H
HN
O
N
H
O
NH
H
2
N
|
Ki |
= |
500.0 |
nM |
505.62 |
N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115897 |
OBDepict
OH
O
NH
H
N
H
O
H
NH
O
NH
NH
2
|
IC50 |
= |
670.0 |
nM |
507.64 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119480 |
single protein format |
CHEMBL212789 |
OBDepict
OH
O
N
H
H
NH
O
H
3
C
H
3
C
H
N
H
O
NH
H
2
N
|
IC50 |
= |
710.0 |
nM |
453.54 |
CC(C)[C@@H](NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL380157 |
OBDepict
CH
3
H
3
C
N
H
H
NH
O
O
OH
N
H
O
NH
NH
2
|
IC50 |
= |
750.0 |
nM |
479.58 |
CC(C)C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL426333 |
OBDepict
HO
O
NH
H
HN
O
CH
3
H
3
C
N
H
O
NH
H
2
N
|
IC50 |
= |
800.0 |
nM |
465.55 |
CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL3115906 |
OBDepict
NH
2
N
H
NH
N
H
H
N
H
O
O
N
H
H
O
OH
HN
NH
2
|
Ki |
= |
800.0 |
nM |
530.67 |
N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL215295 |
OBDepict
HO
O
N
H
H
HN
O
N
H
O
NH
H
2
N
|
IC50 |
= |
820.0 |
nM |
505.62 |
N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1 |
Homo sapiens |
CHEMBL870370 |
single protein format |
CHEMBL3594314 |
OBDepict
H
3
C
S
O
O
HN
N
H
O
O
H
N
H
CH
3
H
2
N
N
|
Ki |
= |
830.0 |
nM |
571.7 |
CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2 |
Homo sapiens |
CHEMBL3595071 |
single protein format |
CHEMBL3115896 |
OBDepict
O
N
H
NH
O
H
2
N
H
NH
NH
H
2
N
|
Ki |
= |
900.0 |
nM |
470.66 |
N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@H](N)CC2CCCCC2)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115892 |
OBDepict
OH
O
NH
H
N
H
O
H
N
H
O
N
H
HN
NH
2
|
Ki |
= |
900.0 |
nM |
500.64 |
N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1 |
Homo sapiens |
CHEMBL3119469 |
single protein format |
CHEMBL3115894 |
OBDepict
OH
O
N
H
H
NH
O
N
H
O
HN
NH
NH
2
|
IC50 |
= |
920.0 |
nM |
528.7 |
N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119480 |
single protein format |
CHEMBL3115899 |
OBDepict
OH
O
N
H
H
NH
O
H
N
H
O
NH
NH
2
|
IC50 |
= |
980.0 |
nM |
557.7 |
N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1 |
Homo sapiens |
CHEMBL3119480 |
single protein format |