molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL1782887 |
|
Ki |
= |
1.8 |
nM |
536.63 |
N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL4101200 |
OBDepict
CH
H
NH
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
2.0 |
nM |
455.5 |
C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL4095882 |
OBDepict
HO
N
O
H
N
H
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
4.0 |
nM |
590.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccc(O)cc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1782881 |
OBDepict
OH
O
N
H
O
H
NH
O
H
N
H
O
H
NH
2
HO
|
Ki |
= |
4.1 |
nM |
536.63 |
N[C@H]1CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL4077855 |
OBDepict
OH
N
O
H
N
H
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
9.0 |
nM |
590.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2O)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1277811 |
OBDepict
O
NH
H
HN
H
N
H
O
O
S
H
NH
2
S
OH
O
HO
|
Ki |
= |
10.0 |
nM |
574.73 |
N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL4089555 |
OBDepict
H
3
C
H
3
C
H
N
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
14.0 |
nM |
423.49 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL4069576 |
OBDepict
CH
3
H
3
C
NH
H
O
NH
2
O
H
P
O
OH
H
2
N
H
|
IC50 |
= |
16.0 |
nM |
563.68 |
CC(C)C[C@H](NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL4065841 |
OBDepict
O
NH
H
P
H
O
OH
O
NH
2
NH
2
H
|
Ki |
= |
18.0 |
nM |
597.7 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4011377 |
cell-based format |
CHEMBL4069425 |
OBDepict
O
N
H
H
P
H
O
OH
O
O
NH
2
NH
2
H
N
|
IC50 |
= |
18.0 |
nM |
574.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1277437 |
OBDepict
CH
3
O
O
NH
O
O
CH
3
N
HO
|
Ki |
= |
20.0 |
nM |
404.42 |
CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cnc2ccccc2c1 |
Homo sapiens |
CHEMBL1286215 |
cell-based format |
CHEMBL1277718 |
OBDepict
O
NH
H
HN
H
S
NH
O
O
S
H
H
2
N
HO
|
Ki |
= |
22.5 |
nM |
502.66 |
N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL1782882 |
OBDepict
OH
O
N
H
O
H
NH
O
H
N
H
O
H
NH
2
HO
|
Ki |
= |
25.0 |
nM |
538.65 |
N[C@H]1CCCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL1277438 |
OBDepict
HO
O
N
H
O
H
N
H
S
O
S
H
HN
O
H
H
2
N
HO
|
Ki |
= |
25.3 |
nM |
560.7 |
N[C@@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL4097268 |
OBDepict
CH
3
H
3
C
H
NH
O
P
O
OH
H
NH
2
H
O
H
2
N
HO
|
IC50 |
= |
29.0 |
nM |
489.55 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL3416733 |
OBDepict
H
3
C
H
3
C
H
HN
O
P
O
OH
H
NH
2
H
O
NH
2
N
H
|
IC50 |
= |
30.0 |
nM |
512.59 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
Homo sapiens |
CHEMBL3419982 |
cell-based format |
CHEMBL1782888 |
OBDepict
O
NH
H
HN
H
HN
N
H
O
O
H
NH
2
OH
O
HO
|
Ki |
= |
30.4 |
nM |
537.62 |
N[C@H]1CC/C=CCN[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL4065841 |
OBDepict
O
NH
H
P
H
O
OH
O
NH
2
NH
2
H
|
IC50 |
= |
32.0 |
nM |
597.7 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL4081682 |
OBDepict
CH
3
CH
3
H
NH
O
P
O
OH
H
NH
2
H
O
NH
2
H
3
C
H
3
C
|
IC50 |
= |
32.0 |
nM |
439.54 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1277893 |
OBDepict
O
NH
H
HN
H
N
H
O
O
S
H
NH
2
S
OH
O
HO
|
Ki |
= |
34.9 |
nM |
574.73 |
N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL1277623 |
OBDepict
O
NH
H
HN
H
S
NH
O
O
S
H
H
2
N
HO
O
HO
|
Ki |
= |
35.1 |
nM |
560.7 |
N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL4099693 |
OBDepict
CH
3
H
3
C
H
NH
O
P
O
OH
H
NH
2
H
O
H
2
N
|
IC50 |
= |
41.0 |
nM |
473.55 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1782886 |
OBDepict
HO
O
N
H
O
H
N
H
O
H
HN
O
H
H
2
N
HO
|
Ki |
= |
41.1 |
nM |
522.6 |
N[C@H]1CC/C=CCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL4074464 |
OBDepict
O
N
H
H
P
H
O
OH
O
H
2
N
NH
2
H
|
IC50 |
= |
46.0 |
nM |
565.69 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1782885 |
OBDepict
HO
O
N
H
O
H
N
H
O
H
HN
O
H
H
2
N
HO
|
Ki |
= |
50.0 |
nM |
522.6 |
N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL286500 |
OBDepict
H
3
C
H
3
C
N
H
N
H
O
O
H
O
OH
CH
3
H
3
C
N
H
O
HO
|
Ki |
= |
52.0 |
nM |
435.52 |
CCC(C)C(NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C |
Homo sapiens |
CHEMBL706597 |
single protein format |
CHEMBL1277531 |
OBDepict
O
N
H
H
HN
S
O
S
H
N
H
O
H
NH
2
OH
|
Ki |
= |
54.8 |
nM |
502.66 |
N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL1782883 |
OBDepict
HO
O
N
H
O
H
N
H
O
H
HN
O
H
H
2
N
HO
|
Ki |
= |
64.2 |
nM |
524.62 |
N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL4091951 |
OBDepict
CH
3
CH
3
H
NH
O
P
O
OH
H
3
C
H
NH
2
H
O
H
2
N
|
IC50 |
= |
102.0 |
nM |
397.46 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](C)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL3416692 |
OBDepict
CH
3
NH
2
H
N
H
O
H
2
N
HN
O
H
O
O
N
H
|
IC50 |
= |
105.0 |
nM |
541.65 |
CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1N |
Homo sapiens |
CHEMBL3419982 |
cell-based format |
CHEMBL4077711 |
OBDepict
CH
3
H
3
C
H
NH
O
P
O
OH
H
NH
2
H
O
H
2
N
|
IC50 |
= |
185.0 |
nM |
473.55 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1782884 |
OBDepict
O
N
H
H
HN
O
H
N
H
O
H
NH
2
OH
|
Ki |
= |
193.0 |
nM |
466.58 |
N[C@H]1CCCCCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL4096799 |
OBDepict
O
NH
H
P
H
O
OH
O
NH
2
NH
2
H
|
IC50 |
= |
221.0 |
nM |
597.7 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1277717 |
OBDepict
O
NH
H
HN
H
S
NH
O
O
S
H
H
2
N
HO
O
HO
|
Ki |
= |
242.0 |
nM |
560.7 |
N[C@H]1CCSSC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286215 |
cell-based format |
CHEMBL1277530 |
OBDepict
HO
O
N
H
O
H
N
H
S
O
S
H
HN
O
H
H
2
N
HO
|
Ki |
= |
282.0 |
nM |
560.7 |
N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286215 |
cell-based format |
CHEMBL3416693 |
OBDepict
CH
3
NH
2
H
N
H
O
NH
2
NH
O
H
O
HO
N
H
|
IC50 |
= |
296.0 |
nM |
451.53 |
CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N |
Homo sapiens |
CHEMBL3419982 |
cell-based format |
CHEMBL1782890 |
OBDepict
O
N
H
H
HN
O
H
N
H
O
H
NH
2
|
Ki |
= |
351.0 |
nM |
448.57 |
N[C@H]1CC/C=CCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL3125960 |
OBDepict
CH
3
O
O
H
2
N
O
N
OH
|
Ki |
= |
360.0 |
nM |
362.39 |
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cnc2ccccc2c1 |
Homo sapiens |
CHEMBL3130959 |
cell-based format |
CHEMBL4066723 |
OBDepict
H
3
C
H
3
C
H
HN
O
P
O
OH
H
NH
2
H
O
NH
2
N
N
H
|
IC50 |
= |
381.0 |
nM |
463.52 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL4096656 |
OBDepict
O
N
H
H
P
H
O
OH
O
O
NH
2
NH
2
H
N
|
IC50 |
= |
434.0 |
nM |
574.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL3416726 |
OBDepict
H
3
C
H
2
N
H
HN
O
H
2
N
N
H
O
H
O
O
N
H
|
IC50 |
= |
438.0 |
nM |
541.65 |
CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N |
Homo sapiens |
CHEMBL3419982 |
cell-based format |
CHEMBL3125936 |
OBDepict
CH
3
O
O
NH
O
O
CH
3
N
HO
|
Ki |
= |
480.0 |
nM |
354.36 |
CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cccnc1 |
Homo sapiens |
CHEMBL3130959 |
cell-based format |
CHEMBL4093454 |
OBDepict
O
N
H
H
P
H
O
OH
O
H
2
N
NH
2
H
|
IC50 |
= |
561.0 |
nM |
565.7 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024807 |
cell-based format |
CHEMBL1277810 |
OBDepict
O
NH
H
HN
H
S
NH
O
O
S
H
H
2
N
HO
N
|
Ki |
= |
633.0 |
nM |
503.65 |
N[C@H]1CCSSC[C@@H](C(=O)NCc2cccnc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O |
Homo sapiens |
CHEMBL1286213 |
cell-based format |
CHEMBL3416697 |
OBDepict
H
2
N
NH
NH
NH
2
H
N
H
O
NH
2
NH
O
H
O
HO
N
H
|
IC50 |
= |
655.0 |
nM |
494.56 |
N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N |
Homo sapiens |
CHEMBL3419982 |
cell-based format |
CHEMBL1782889 |
OBDepict
O
N
H
H
HN
O
H
N
H
O
H
NH
2
|
Ki |
= |
697.0 |
nM |
448.57 |
N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O |
Homo sapiens |
CHEMBL1787846 |
cell-based format |
CHEMBL3125942 |
OBDepict
CH
3
O
O
NH
2
O
N
HO
|
Ki |
= |
900.0 |
nM |
362.39 |
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccnc2ccccc12 |
Homo sapiens |
CHEMBL3130959 |
cell-based format |
CHEMBL3416696 |
OBDepict
CH
3
O
O
N
H
H
O
HN
OH
H
2
N
O
NH
2
H
N
H
NH
H
2
N
|
IC50 |
= |
966.0 |
nM |
485.55 |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1 |
Homo sapiens |
CHEMBL3419982 |
cell-based format |