molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3416733 |
|
IC50 |
= |
11.0 |
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 |
CHEMBL3418221 |
cell-based format |
CHEMBL4101200 |
OBDepict
CH
H
NH
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
37.0 |
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 |
CHEMBL4024806 |
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 |
= |
55.0 |
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 |
CHEMBL4024806 |
cell-based format |
CHEMBL4095882 |
OBDepict
HO
N
O
H
N
H
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
56.0 |
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 |
CHEMBL4024806 |
cell-based format |
CHEMBL4077855 |
OBDepict
OH
N
O
H
N
H
O
P
O
OH
H
NH
2
H
O
NH
2
|
IC50 |
= |
83.0 |
nM |
590.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2O)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024806 |
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 |
= |
96.0 |
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 |
CHEMBL4024806 |
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 |
= |
109.0 |
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 |
CHEMBL4024806 |
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 |
= |
118.0 |
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 |
CHEMBL4024806 |
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 |
= |
128.0 |
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 |
CHEMBL4024806 |
cell-based format |
CHEMBL4070078 |
OBDepict
OH
HN
H
O
H
2
N
O
H
P
O
OH
H
3
C
CH
3
NH
2
H
|
IC50 |
= |
129.0 |
nM |
413.46 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O |
Homo sapiens |
CHEMBL4024806 |
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 |
= |
144.0 |
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 |
CHEMBL4024806 |
cell-based format |
CHEMBL3355101 |
OBDepict
OH
O
P
O
HO
NH
2
+
N
O
_
O
|
Ki |
= |
152.0 |
nM |
406.38 |
NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL3355104 |
OBDepict
HO
P
NH
2
O
OH
O
HO
|
Ki |
= |
185.0 |
nM |
391.4 |
NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL4069425 |
OBDepict
O
N
H
H
P
H
O
OH
O
O
NH
2
NH
2
H
N
|
IC50 |
= |
190.0 |
nM |
574.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024806 |
cell-based format |
CHEMBL4065841 |
OBDepict
O
NH
H
P
H
O
OH
O
NH
2
NH
2
H
|
Ki |
= |
200.0 |
nM |
597.7 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4011376 |
single protein format |
CHEMBL3355105 |
OBDepict
OH
O
P
O
HO
NH
2
N
|
Ki |
= |
205.0 |
nM |
362.37 |
NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL4077711 |
OBDepict
CH
3
H
3
C
H
NH
O
P
O
OH
H
NH
2
H
O
H
2
N
|
IC50 |
= |
211.0 |
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 |
CHEMBL4024806 |
cell-based format |
CHEMBL3416727 |
OBDepict
CH
3
H
2
N
H
NH
O
NH
2
NH
O
H
O
HO
N
H
|
IC50 |
= |
237.0 |
nM |
451.53 |
CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N |
Homo sapiens |
CHEMBL3418221 |
cell-based format |
CHEMBL3355106 |
OBDepict
OH
O
P
O
HO
NH
2
N
|
Ki |
= |
241.0 |
nM |
362.37 |
NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL4095735 |
OBDepict
H
N
H
O
P
O
OH
H
3
C
CH
3
H
NH
2
H
O
H
2
N
O
OH
|
IC50 |
= |
243.0 |
nM |
455.49 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O |
Homo sapiens |
CHEMBL4024806 |
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 |
= |
246.0 |
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 |
CHEMBL4024806 |
cell-based format |
CHEMBL4088020 |
OBDepict
H
2
N
N
H
H
O
H
2
N
O
H
P
O
OH
H
3
C
CH
3
NH
2
H
|
IC50 |
= |
271.0 |
nM |
454.55 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |
Homo sapiens |
CHEMBL4024806 |
cell-based format |
CHEMBL327844 |
OBDepict
OH
O
P
O
HO
NH
2
|
Ki |
= |
350.0 |
nM |
361.38 |
NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL4074464 |
OBDepict
O
N
H
H
P
H
O
OH
O
H
2
N
NH
2
H
|
IC50 |
= |
412.0 |
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 |
CHEMBL4024806 |
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 |
= |
518.0 |
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 |
CHEMBL3418221 |
cell-based format |
CHEMBL3827468 |
OBDepict
CH
3
CH
3
H
O
H
2
N
P
O
OH
NH
2
H
|
IC50 |
= |
550.0 |
nM |
326.38 |
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O |
Homo sapiens |
CHEMBL3829451 |
single protein format |
CHEMBL3416697 |
OBDepict
H
2
N
NH
NH
NH
2
H
N
H
O
NH
2
NH
O
H
O
HO
N
H
|
IC50 |
= |
589.0 |
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 |
CHEMBL3418221 |
cell-based format |
CHEMBL3804843 |
OBDepict
H
2
N
P
O
OH
OH
N
|
Ki |
= |
622.0 |
nM |
208.2 |
NC(CN1CCCCC1)P(=O)(O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL3806247 |
OBDepict
CH
3
N
H
P
H
2
N
O
OH
HO
|
Ki |
= |
632.0 |
nM |
224.24 |
CCCCCCNCC(N)P(=O)(O)O |
Homo sapiens |
CHEMBL3829453 |
single protein format |
CHEMBL4557197 |
OBDepict
O
HN
N
H
O
O
O
HO
N
H
|
Ki |
= |
700.0 |
nM |
445.48 |
O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 |
Homo sapiens |
CHEMBL4410792 |
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 |
= |
709.0 |
nM |
541.65 |
CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N |
Homo sapiens |
CHEMBL3418221 |
cell-based format |
CHEMBL4065841 |
OBDepict
O
NH
H
P
H
O
OH
O
NH
2
NH
2
H
|
IC50 |
= |
740.0 |
nM |
597.7 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024806 |
cell-based format |
CHEMBL3416725 |
OBDepict
CH
3
H
2
N
H
NH
O
NH
2
N
H
O
H
O
O
CH
3
OH
|
IC50 |
= |
755.0 |
nM |
442.52 |
CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N |
Homo sapiens |
CHEMBL3418221 |
cell-based format |
CHEMBL4096656 |
OBDepict
O
N
H
H
P
H
O
OH
O
O
NH
2
NH
2
H
N
|
IC50 |
= |
878.0 |
nM |
574.62 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4024806 |
cell-based format |
CHEMBL4854733 |
OBDepict
H
3
C
O
O
N
H
H
O
H
N
P
H
O
OH
H
3
C
CH
3
NH
2
H
|
IC50 |
= |
900.0 |
nM |
527.6 |
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)[C@@H](N)CCc1ccccc1 |
Homo sapiens |
CHEMBL4822043 |
single protein format |