molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL4764455 |
|
IC50 |
= |
0.1 |
nM |
338.2 |
NCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4729733 |
single protein format |
CHEMBL4745275 |
OBDepict
HO
B
OH
HN
O
HO
H
NH
2
|
IC50 |
= |
4.0 |
nM |
244.1 |
N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4672977 |
assay format |
CHEMBL1812661 |
OBDepict
HO
B
OH
NH
2
H
O
OH
|
Ki |
= |
8.5 |
nM |
174.99 |
N[C@@H](CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL1816206 |
single protein format |
CHEMBL4758805 |
OBDepict
HO
B
OH
H
2
N
O
OH
N
HO
Cl
|
Ki |
< |
10.0 |
nM |
426.75 |
NC(CCCCB(O)O)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)C(=O)O |
Homo sapiens |
CHEMBL4729731 |
single protein format |
CHEMBL4790798 |
OBDepict
OH
B
HO
NH
2
O
HO
NH
|
Ki |
< |
10.0 |
nM |
336.24 |
NC(CCCCB(O)O)(CCCNCCc1ccccc1)C(=O)O |
Homo sapiens |
CHEMBL4729731 |
single protein format |
CHEMBL4749355 |
OBDepict
CH
3
HN
H
N
H
O
OH
B
HO
HO
|
IC50 |
= |
10.0 |
nM |
244.1 |
CN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4729736 |
single protein format |
CHEMBL4757930 |
OBDepict
H
3
C
CH
3
NH
2
H
NH
O
H
N
H
O
HO
B
OH
OH
|
IC50 |
= |
15.0 |
nM |
357.26 |
CC(C)C[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4672977 |
assay format |
CHEMBL4752307 |
OBDepict
HO
B
OH
N
H
O
HO
H
NH
2
|
IC50 |
= |
20.0 |
nM |
230.07 |
N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4729736 |
single protein format |
CHEMBL4752391 |
OBDepict
H
3
C
H
2
N
H
HN
O
H
N
H
O
OH
B
HO
HO
|
IC50 |
= |
21.0 |
nM |
329.21 |
CC[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4672977 |
assay format |
CHEMBL4753285 |
OBDepict
H
3
C
CH
3
H
NH
2
H
NH
O
H
N
H
O
HO
B
OH
OH
|
IC50 |
= |
21.0 |
nM |
357.26 |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4672977 |
assay format |
CHEMBL2418831 |
OBDepict
OH
B
HO
H
2
N
O
HO
N
Cl
Cl
|
IC50 |
= |
23.0 |
nM |
443.18 |
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL4750174 |
OBDepict
HO
B
OH
N
H
O
HO
H
HN
O
NH
2
H
CH
3
CH
3
H
3
C
|
IC50 |
= |
24.0 |
nM |
357.26 |
CC(C)(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4672977 |
assay format |
CHEMBL4778086 |
OBDepict
OH
B
HO
N
H
O
OH
H
NH
O
NH
2
H
CH
3
H
3
C
|
IC50 |
= |
24.0 |
nM |
343.23 |
CC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4672977 |
assay format |
CHEMBL2418830 |
OBDepict
OH
B
HO
H
2
N
O
HO
N
Cl
|
IC50 |
= |
30.0 |
nM |
408.74 |
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)cc1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL4244287 |
OBDepict
HO
B
OH
S
NH
2
H
O
OH
|
Ki |
= |
30.0 |
nM |
193.03 |
N[C@@H](CSCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL4729728 |
single protein format |
CHEMBL2418991 |
OBDepict
OH
B
HO
H
2
N
O
HO
N
F
F
|
IC50 |
= |
33.0 |
nM |
410.27 |
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F)c1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2418829 |
OBDepict
OH
B
HO
H
2
N
O
HO
N
|
IC50 |
= |
47.0 |
nM |
374.29 |
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2418998 |
OBDepict
OH
B
OH
NH
2
O
OH
N
Cl
Cl
|
IC50 |
= |
50.0 |
nM |
445.2 |
NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(Cl)cc2Cl)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL1234777 |
OBDepict
HO
N
H
N
H
NH
H
2
N
H
O
OH
|
Ki |
= |
51.0 |
nM |
176.18 |
N=C(NO)NCC[C@H](N)C(=O)O |
Homo sapiens |
CHEMBL4184940 |
single protein format |
CHEMBL2326090 |
OBDepict
CH
3
N
H
O
HO
N
B
HO
OH
|
IC50 |
= |
67.0 |
nM |
300.21 |
CN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2418999 |
OBDepict
OH
B
HO
H
2
N
O
HO
N
F
F
F
|
IC50 |
= |
70.0 |
nM |
444.3 |
NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2418828 |
OBDepict
HO
B
OH
NH
2
O
OH
NH
|
IC50 |
= |
85.0 |
nM |
284.17 |
NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL4793482 |
OBDepict
HO
B
OH
H
NH
2
H
O
HO
N
|
IC50 |
= |
100.0 |
nM |
312.22 |
N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN1CCCCC1 |
Homo sapiens |
CHEMBL4729733 |
single protein format |
CHEMBL2326087 |
OBDepict
OH
B
OH
NH
2
O
OH
N
H
CH
3
CH
3
|
IC50 |
= |
190.0 |
nM |
260.14 |
CC(C)NCC[C@](N)(CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2418993 |
OBDepict
CH
3
CH
3
N
NH
2
O
HO
B
HO
OH
|
IC50 |
= |
230.0 |
nM |
328.26 |
CC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2418994 |
OBDepict
OH
B
OH
NH
2
O
OH
N
|
IC50 |
= |
230.0 |
nM |
348.25 |
NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2418995 |
OBDepict
OH
B
OH
NH
2
O
OH
N
Cl
|
IC50 |
= |
240.0 |
nM |
382.7 |
NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2326085 |
OBDepict
CH
3
N
H
3
C
NH
2
O
HO
B
HO
OH
|
IC50 |
= |
270.0 |
nM |
274.17 |
CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2418996 |
OBDepict
OH
B
OH
NH
2
O
OH
N
Cl
Cl
|
IC50 |
= |
290.0 |
nM |
417.14 |
NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL4218271 |
OBDepict
HO
B
OH
H
N
H
2
N
O
OH
O
H
2
N
CH
3
H
|
IC50 |
= |
296.0 |
nM |
287.12 |
C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4729733 |
single protein format |
CHEMBL2326095 |
OBDepict
OH
B
OH
NH
2
O
HO
N
|
IC50 |
= |
310.0 |
nM |
272.15 |
N[C@](CCCCB(O)O)(CCN1CCCC1)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2326086 |
OBDepict
CH
3
N
CH
3
H
2
N
O
HO
B
OH
HO
|
IC50 |
= |
320.0 |
nM |
274.17 |
CCCN(C)CC[C@](N)(CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2418997 |
OBDepict
OH
B
OH
NH
2
O
OH
N
Cl
Cl
|
IC50 |
= |
330.0 |
nM |
431.17 |
NC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL4746323 |
OBDepict
OH
B
OH
NH
O
OH
H
HN
O
NH
2
H
H
3
C
H
3
C
|
IC50 |
= |
330.0 |
nM |
329.21 |
CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4729736 |
single protein format |
CHEMBL2326097 |
OBDepict
H
3
C
O
H
N
H
2
N
O
HO
B
OH
HO
|
IC50 |
= |
340.0 |
nM |
316.21 |
COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2326084 |
OBDepict
OH
N
CH
3
NH
2
O
OH
B
OH
OH
|
IC50 |
= |
390.0 |
nM |
290.17 |
CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2326093 |
OBDepict
HO
B
OH
H
2
N
O
OH
N
OH
|
IC50 |
= |
420.0 |
nM |
302.18 |
N[C@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL4755855 |
OBDepict
NH
2
N
O
H
CH
3
H
H
2
N
O
OH
B
HO
HO
|
IC50 |
= |
500.0 |
nM |
287.12 |
C[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O |
Homo sapiens |
CHEMBL4729733 |
single protein format |
CHEMBL4750602 |
OBDepict
OH
B
HO
H
N
NH
2
O
H
H
3
C
O
HO
NH
2
H
N
N
H
|
IC50 |
= |
500.0 |
nM |
367.22 |
C[C@@H]1N(C(=O)[C@@H](N)Cc2c[nH]cn2)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O |
Homo sapiens |
CHEMBL4729733 |
single protein format |
CHEMBL4749434 |
OBDepict
HO
B
OH
H
N
H
2
N
O
H
CH
3
O
OH
NH
2
CH
3
H
|
IC50 |
= |
500.0 |
nM |
301.15 |
C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)[C@@H]1C |
Homo sapiens |
CHEMBL4729733 |
single protein format |
CHEMBL2326089 |
OBDepict
OH
B
HO
NH
2
O
HO
N
|
IC50 |
= |
509.0 |
nM |
286.18 |
N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL4743587 |
OBDepict
HO
B
OH
N
H
O
HO
H
N
H
O
H
2
N
H
HO
CH
3
CH
3
|
IC50 |
= |
520.0 |
nM |
345.21 |
CC(C)(O)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1 |
Homo sapiens |
CHEMBL4729736 |
single protein format |
CHEMBL2326099 |
OBDepict
HO
B
OH
NH
2
O
OH
N
|
IC50 |
= |
550.0 |
nM |
320.2 |
N[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2326096 |
OBDepict
HO
H
N
NH
2
O
OH
B
HO
OH
|
IC50 |
= |
600.0 |
nM |
302.18 |
N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O |
Homo sapiens |
CHEMBL2330668 |
assay format |
CHEMBL2348486 |
OBDepict
OH
B
OH
NH
2
O
HO
N
|
IC50 |
= |
620.0 |
nM |
272.15 |
NC(CCCCB(O)O)(CCN1CCCC1)C(=O)O |
Homo sapiens |
CHEMBL2351680 |
single protein format |
CHEMBL2418992 |
OBDepict
OH
B
HO
NH
2
O
HO
HN
|
IC50 |
= |
640.0 |
nM |
258.13 |
NC(CCCCB(O)O)(C(=O)O)C1CCNCC1 |
Homo sapiens |
CHEMBL2423683 |
single protein format |
CHEMBL2348488 |
OBDepict
CH
3
N
H
3
C
NH
2
O
HO
B
HO
OH
|
IC50 |
= |
934.0 |
nM |
274.17 |
CCN(CC)CCC(N)(CCCCB(O)O)C(=O)O |
Homo sapiens |
CHEMBL2351680 |
single protein format |
CHEMBL2348487 |
OBDepict
HO
B
OH
H
2
N
O
OH
N
OH
|
IC50 |
= |
980.0 |
nM |
302.18 |
NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O |
Homo sapiens |
CHEMBL2351680 |
single protein format |
CHEMBL4748105 |
OBDepict
HO
B
OH
NH
2
CH
3
OH
O
OH
|
IC50 |
< |
1000.0 |
nM |
245.08 |
CC1(O)CCC(CCB(O)O)CC1(N)C(=O)O |
Homo sapiens |
CHEMBL4729733 |
single protein format |