molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4460840 |
|
Ki |
= |
0.12 |
nM |
502.55 |
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL4413961 |
single protein format |
CHEMBL302054 |
OBDepict
CH
3
CH
3
N
N
O
HO
N
H
3
C
H
2
N
|
IC50 |
= |
1.0 |
nM |
330.43 |
Cc1cc(CC(C(=O)O)c2cn(CCCC(C)C)cn2)cnc1N |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL308195 |
OBDepict
OH
O
N
N
H
H
H
2
N
H
3
C
CH
3
H
3
C
|
IC50 |
= |
1.0 |
nM |
307.44 |
CC(C)(C)CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL66512 |
OBDepict
CH
3
H
3
C
N
N
O
OH
N
CH
3
NH
2
|
IC50 |
= |
1.0 |
nM |
316.41 |
Cc1cc(CC(C(=O)O)c2cn(CCC(C)C)cn2)cnc1N |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL3577425 |
OBDepict
H
2
N
HN
H
O
HO
HN
O
H
N
H
O
H
3
C
H
3
C
CH
3
|
IC50 |
= |
1.0 |
nM |
478.68 |
CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C |
Homo sapiens |
CHEMBL3580150 |
single protein format |
CHEMBL3694281 |
OBDepict
OH
O
N
N
N
H
2
N
CH
3
CH
3
|
IC50 |
= |
3.0 |
nM |
342.44 |
CC1(C)CCC(n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)CC1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL70177 |
OBDepict
CH
3
H
3
C
N
N
O
HO
N
H
2
N
|
IC50 |
= |
4.0 |
nM |
316.41 |
CC(C)CCCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL68399 |
OBDepict
H
3
C
H
3
C
N
N
O
OH
N
H
2
N
|
IC50 |
= |
4.0 |
nM |
302.38 |
CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL3694275 |
OBDepict
NH
2
N
N
O
HO
N
N
O
|
IC50 |
= |
11.0 |
nM |
523.64 |
Nc1ccc(CC(C(=O)O)c2cn(CC3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694273 |
OBDepict
HO
O
N
N
N
N
NH
2
O
|
IC50 |
= |
12.0 |
nM |
433.51 |
Nc1ccc(CC(C(=O)O)c2cn(CC3CCCCN3C(=O)c3ccccc3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694272 |
OBDepict
H
2
N
N
N
O
OH
N
N
O
|
IC50 |
= |
12.0 |
nM |
537.66 |
Nc1ccc(CC(C(=O)O)c2cn(CCC3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694271 |
OBDepict
O
NH
N
H
N
N
O
OH
N
NH
2
|
IC50 |
= |
15.0 |
nM |
442.48 |
Nc1ccc(CC(C(=O)O)c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694267 |
OBDepict
HO
O
N
N
N
NH
2
|
IC50 |
= |
16.0 |
nM |
300.36 |
Nc1ccc(CC(C(=O)O)c2cn(C3CCCC3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL303664 |
OBDepict
OH
O
N
N
H
N
CH
3
H
2
N
|
IC50 |
= |
20.0 |
nM |
246.27 |
Cc1cc(CC(C(=O)O)c2c[nH]cn2)cnc1N |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL3694276 |
OBDepict
HO
O
N
N
N
NH
2
N
O
|
IC50 |
= |
21.0 |
nM |
475.59 |
Nc1ccc(CC(C(=O)O)c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694270 |
OBDepict
O
HN
N
N
O
HO
N
H
2
N
|
IC50 |
= |
23.0 |
nM |
455.52 |
Nc1ccc(CC(C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL589645 |
OBDepict
NH
2
O
H
O
HO
N
N
|
Ki |
= |
27.0 |
nM |
275.31 |
NCCO[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL594359 |
OBDepict
H
2
N
O
H
O
OH
N
N
|
Ki |
= |
27.0 |
nM |
309.41 |
NCCO[C@@H](Cc1cn(CCC2CCCCC2)cn1)C(=O)O |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL3694266 |
OBDepict
HO
O
N
N
N
NH
2
|
IC50 |
= |
30.0 |
nM |
314.39 |
Nc1ccc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694274 |
OBDepict
HO
O
N
N
N
NH
2
N
O
|
IC50 |
= |
38.0 |
nM |
475.59 |
Nc1ccc(CC(C(=O)O)c2cn(CCC3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL3694282 |
OBDepict
CH
3
N
H
N
H
O
N
N
O
HO
N
H
2
N
|
IC50 |
= |
49.0 |
nM |
408.46 |
CCCNC(=O)Nc1ccc(-n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)cc1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL589646 |
OBDepict
H
2
N
O
H
O
HO
N
N
CH
3
CH
3
CH
3
|
Ki |
= |
49.0 |
nM |
331.42 |
CC(C)(C)c1ccc(-n2cnc(C[C@H](OCCN)C(=O)O)c2)cc1 |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL302067 |
OBDepict
OH
O
N
N
H
N
H
2
N
|
IC50 |
= |
70.0 |
nM |
232.24 |
Nc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL302817 |
OBDepict
CH
3
N
N
O
HO
H
H
H
2
N
|
IC50 |
= |
150.0 |
nM |
251.33 |
CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL66508 |
OBDepict
H
2
N
N
O
HO
N
CH
3
H
3
C
|
IC50 |
= |
160.0 |
nM |
267.37 |
CC(C)CCn1cnc(C(CCCCN)C(=O)O)c1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL3577333 |
OBDepict
H
2
N
N
H
H
O
HO
N
H
O
H
NH
O
HN
H
3
C
CH
3
O
O
|
IC50 |
= |
190.0 |
nM |
521.66 |
CC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O |
Homo sapiens |
CHEMBL3580150 |
single protein format |
CHEMBL398110 |
OBDepict
CH
3
N
N
H
O
HO
H
2
N
|
Ki |
= |
206.0 |
nM |
239.32 |
CCCn1cnc(C[C@H](CCCN)C(=O)O)c1 |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL609577 |
OBDepict
CH
3
N
N
O
H
O
HO
H
2
N
|
Ki |
= |
238.0 |
nM |
241.29 |
CCCn1cnc(C[C@H](OCCN)C(=O)O)c1 |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL601926 |
OBDepict
H
2
N
O
CH
3
H
H
O
OH
N
N
|
Ki |
= |
240.0 |
nM |
289.34 |
C[C@H](CN)O[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL590857 |
OBDepict
H
2
N
O
CH
3
H
H
O
OH
N
N
N
|
Ki |
= |
265.0 |
nM |
290.32 |
C[C@H](CN)O[C@@H](Cc1cn(-c2ccccn2)cn1)C(=O)O |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL253846 |
OBDepict
H
2
N
HN
NH
O
OH
O
OH
|
IC50 |
= |
360.0 |
nM |
215.21 |
N=C(N)NCC/C=C(/CC(=O)O)C(=O)O |
Homo sapiens |
CHEMBL945071 |
single protein format |
CHEMBL590859 |
OBDepict
H
3
C
N
N
O
O
HO
H
2
N
|
Ki |
= |
360.0 |
nM |
255.32 |
CCCCn1cnc(CC(OCCN)C(=O)O)c1 |
Homo sapiens |
CHEMBL1069124 |
single protein format |
CHEMBL3694269 |
OBDepict
HO
O
N
N
N
O
N
NH
2
|
IC50 |
= |
439.0 |
nM |
391.43 |
Nc1ccc(CC(C(=O)O)c2cn(C3CCN(c4ccccc4)C3=O)cn2)cn1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |
CHEMBL69883 |
OBDepict
NH
2
CH
3
CH
3
N
O
OH
N
H
|
IC50 |
= |
600.0 |
nM |
225.29 |
CC(C)(CN)CCC(C(=O)O)c1c[nH]cn1 |
Homo sapiens |
CHEMBL655448 |
single protein format |
CHEMBL3694280 |
OBDepict
HC
N
N
O
OH
N
H
2
N
|
IC50 |
= |
870.0 |
nM |
270.29 |
C#CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1 |
Homo sapiens |
CHEMBL3706209 |
single protein format |