molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL221142 |
|
Ki |
= |
1.2 |
nM |
304.3 |
CN[C@@H]1[C@H](O)CO[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)O[C@@H]21 |
Homo sapiens |
CHEMBL3864490 |
cell-based format |
CHEMBL288166 |
OBDepict
OH
O
H
3
C
H
NH
2
H
O
HO
|
Ki |
= |
10.0 |
nM |
161.16 |
C[C@H](C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |
CHEMBL420720 |
OBDepict
H
3
C
N
H
H
2
C
OH
CH
2
OH
CH
3
H
CH
2
HO
|
Ki |
= |
18.3 |
nM |
291.39 |
C=C(O)C1NCC(/C(C)=C/C=C/[C@@H](C)C(=C)O)C1C(=C)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL121741 |
OBDepict
OH
O
H
H
H
NH
CH
2
O
OH
|
Ki |
= |
29.8 |
nM |
275.3 |
C=C(c1ccccc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL431839 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
Cl
|
Ki |
= |
31.7 |
nM |
309.75 |
C=C(c1ccc(Cl)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL120003 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
F
|
Ki |
= |
38.4 |
nM |
293.29 |
C=C(c1ccc(F)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL332334 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
CH
3
|
Ki |
= |
41.1 |
nM |
289.33 |
C=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL59284 |
OBDepict
CH
3
O
H
O
HO
H
2
N
H
O
HO
|
Ki |
= |
48.0 |
nM |
293.32 |
COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL699992 |
cell-based format |
CHEMBL1234118 |
OBDepict
OH
O
H
HN
H
H
H
N
H
F
F
O
OH
|
Ki |
= |
50.0 |
nM |
346.37 |
O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)O)CC[C@H]2CN1 |
Homo sapiens |
CHEMBL3864794 |
cell-based format |
CHEMBL275040 |
OBDepict
OH
O
H
H
H
HN
CH
2
CH
3
O
HO
|
Ki |
= |
53.0 |
nM |
213.23 |
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL120785 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
CH
3
F
|
Ki |
= |
54.3 |
nM |
307.32 |
C=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL333015 |
OBDepict
CH
3
O
CH
2
H
N
H
H
H
O
OH
O
HO
|
Ki |
= |
57.4 |
nM |
305.33 |
C=C(c1ccc(OC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL332467 |
OBDepict
CH
3
CH
2
H
N
H
H
H
O
OH
O
HO
|
Ki |
= |
82.2 |
nM |
303.36 |
C=C(c1ccc(CC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL121113 |
OBDepict
HO
O
H
H
H
N
H
H
2
C
O
OH
|
Ki |
= |
90.6 |
nM |
351.4 |
C=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL332168 |
OBDepict
H
3
C
O
CH
2
H
N
H
H
H
O
HO
O
OH
|
Ki |
= |
93.5 |
nM |
305.33 |
C=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL334119 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
CH
3
CH
3
|
Ki |
= |
107.8 |
nM |
303.36 |
C=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL332818 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
CH
3
|
Ki |
= |
122.5 |
nM |
289.33 |
C=C(c1cccc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL332114 |
OBDepict
HO
O
H
H
H
N
H
H
2
C
O
OH
O
|
Ki |
= |
126.2 |
nM |
395.46 |
C=C(c1ccc(OCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL121514 |
OBDepict
OH
O
H
H
H
N
H
CH
2
O
HO
H
3
C
O
|
Ki |
= |
129.3 |
nM |
409.48 |
C=C(c1ccc(OCCc2ccccc2)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL333790 |
OBDepict
OH
O
H
H
H
NH
CH
2
O
OH
|
Ki |
= |
130.6 |
nM |
351.4 |
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL120753 |
OBDepict
HO
O
H
H
H
HN
CH
2
O
HO
CH
2
CH
3
|
Ki |
= |
131.5 |
nM |
315.37 |
C=C(C)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1 |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL120450 |
OBDepict
CH
3
CH
2
H
N
H
H
H
O
OH
O
HO
|
Ki |
= |
145.6 |
nM |
331.41 |
C=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL122507 |
OBDepict
CH
3
O
CH
2
H
N
H
H
H
O
OH
O
HO
|
Ki |
= |
146.6 |
nM |
347.41 |
C=C(c1ccc(OCCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL120288 |
OBDepict
CH
3
CH
2
H
N
H
H
H
O
OH
O
HO
|
Ki |
= |
146.8 |
nM |
317.39 |
C=C(c1ccc(CCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL59551 |
OBDepict
H
O
OH
CH
NH
2
H
O
HO
|
Ki |
= |
160.0 |
nM |
185.18 |
C#CC[C@H](C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |
CHEMBL121461 |
OBDepict
OH
O
H
H
H
NH
CH
2
O
OH
H
3
C
CH
3
|
Ki |
= |
169.3 |
nM |
303.36 |
C=C(c1cc(C)cc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL368275 |
OBDepict
HO
O
H
H
H
N
H
H
2
C
O
OH
O
|
Ki |
= |
209.6 |
nM |
367.4 |
C=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL331339 |
OBDepict
OH
O
H
H
H
NH
CH
2
O
OH
H
3
C
H
3
C
CH
3
|
Ki |
= |
262.7 |
nM |
331.41 |
C=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL431657 |
OBDepict
CH
3
O
CH
2
H
N
H
H
H
O
HO
O
OH
|
Ki |
= |
275.3 |
nM |
347.41 |
C=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL118502 |
OBDepict
H
3
C
CH
2
CH
2
H
N
H
H
H
O
HO
O
OH
|
Ki |
= |
288.0 |
nM |
329.4 |
C=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1 |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL58808 |
OBDepict
H
O
OH
NH
2
H
O
OH
|
Ki |
= |
339.0 |
nM |
263.29 |
N[C@@H](C[C@@H](C/C=Cc1ccccc1)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |
CHEMBL38499 |
OBDepict
CH
2
O
OH
NH
2
H
O
HO
|
Ki |
= |
450.0 |
nM |
159.14 |
C=C(C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL699990 |
cell-based format |
CHEMBL61697 |
OBDepict
H
O
HO
CH
3
NH
2
H
O
OH
|
Ki |
= |
500.0 |
nM |
277.32 |
C/C(=Cc1ccccc1)C[C@H](C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |
CHEMBL294683 |
OBDepict
H
O
OH
H
2
N
H
O
HO
F
|
Ki |
= |
559.0 |
nM |
281.28 |
N[C@@H](C[C@@H](C/C=C/c1ccc(F)cc1)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |
CHEMBL13076 |
OBDepict
O
N
H
N
H
N
+
N
O
_
O
N
F
F
F
N
H
O
O
O
HO
|
Ki |
= |
610.0 |
nM |
546.42 |
O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21 |
Homo sapiens |
CHEMBL680879 |
cell-based format |
CHEMBL123006 |
OBDepict
CH
3
O
H
3
C
CH
2
H
N
H
H
H
O
OH
O
HO
|
Ki |
= |
663.3 |
nM |
375.47 |
C=C(c1ccc(OCCCCC)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL334024 |
OBDepict
OH
O
H
H
H
NH
H
2
C
O
OH
O
|
Ki |
= |
667.0 |
nM |
395.46 |
C=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
Homo sapiens |
CHEMBL699991 |
single protein format |
CHEMBL3104225 |
OBDepict
CH
3
O
N
CH
3
H
3
C
O
H
3
C
|
IC50 |
= |
700.0 |
nM |
295.38 |
CCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC)ccc21 |
Homo sapiens |
CHEMBL3107083 |
single protein format |
CHEMBL58718 |
OBDepict
H
O
OH
CH
NH
2
H
O
HO
|
Ki |
= |
823.0 |
nM |
185.18 |
C#CC[C@@H](C[C@H](N)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |
CHEMBL59792 |
OBDepict
H
O
HO
NH
2
H
O
OH
|
Ki |
= |
1000.0 |
nM |
261.28 |
N[C@@H](C[C@@H](CC#Cc1ccccc1)C(=O)O)C(=O)O |
Homo sapiens |
CHEMBL701166 |
cell-based format |