molecule_chembl_id |
structure |
assay_type |
relation |
values |
units |
mol_wt |
smiles |
organism |
assay_chembl_id |
bao_label |
CHEMBL3349437 |
|
IC50 |
= |
2.3 |
nM |
297.35 |
OC[C@@]1(O)C[C@H](NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2374254 |
OBDepict
OH
HO
H
OH
H
N
H
H
OH
H
HO
OH
H
|
IC50 |
= |
2.9 |
nM |
313.35 |
OC[C@@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349441 |
OBDepict
OH
OH
H
OH
H
N
H
H
HO
H
HO
S
|
IC50 |
= |
3.3 |
nM |
289.35 |
OC[C@@]1(O)C[C@H](NCc2cccs2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349431 |
OBDepict
OH
N
H
HO
H
OH
HO
H
OH
HO
H
HO
|
IC50 |
= |
4.6 |
nM |
253.25 |
OCN(CO)[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349432 |
OBDepict
OH
HO
H
OH
H
N
H
H
HO
H
HO
H
H
OH
|
IC50 |
= |
5.2 |
nM |
291.34 |
OC[C@@]1(O)C[C@H](N[C@@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2374253 |
OBDepict
HO
N
H
H
H
H
OH
HO
H
HO
HO
H
HO
|
IC50 |
= |
6.6 |
nM |
313.35 |
OC[C@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349442 |
OBDepict
OH
HO
H
OH
H
N
H
H
OH
H
HO
HO
CH
3
CH
3
H
3
C
H
3
C
H
3
C
CH
3
|
IC50 |
= |
6.8 |
nM |
411.54 |
CC(C)(C)c1cc(CN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C)c1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL1258644 |
OBDepict
HO
HO
H
HO
H
O
H
HO
H
CH
3
+
S
H
H
HO
HO
H
HO
_
Cl
|
Ki |
= |
7.0 |
nM |
364.84 |
CO[C@H]([C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@@H](O)CO.[Cl-] |
Homo sapiens |
CHEMBL1912578 |
single protein format |
CHEMBL2051761 |
OBDepict
HO
OH
H
HO
H
N
H
H
OH
H
OH
H
H
H
3
C
H
HO
H
OH
H
NH
2
|
IC50 |
= |
7.5 |
nM |
336.39 |
C[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349433 |
OBDepict
HO
OH
H
HO
H
N
H
H
OH
H
OH
|
IC50 |
= |
9.3 |
nM |
289.37 |
OC[C@@]1(O)C[C@H](NCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2051983 |
OBDepict
CH
3
O
H
O
H
HO
H
CH
3
H
HO
H
N
H
H
H
OH
HO
H
HO
HO
H
HO
|
IC50 |
= |
10.0 |
nM |
353.37 |
CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349438 |
OBDepict
OH
OH
H
HO
H
NH
H
HO
H
HO
CH
3
H
3
C
CH
3
|
IC50 |
= |
11.0 |
nM |
329.44 |
CC(C)=CCC/C(C)=C/CN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349443 |
OBDepict
OH
HO
H
OH
H
N
H
H
OH
H
HO
|
IC50 |
= |
14.0 |
nM |
309.36 |
OC[C@@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349434 |
OBDepict
OH
HO
H
OH
H
N
H
H
OH
H
HO
|
IC50 |
= |
15.0 |
nM |
275.35 |
OC[C@@]1(O)C[C@H](NC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349435 |
OBDepict
HO
OH
H
HO
H
N
H
H
OH
H
OH
Br
|
IC50 |
= |
15.0 |
nM |
362.22 |
OC[C@@]1(O)C[C@H](NCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349446 |
OBDepict
OH
HO
H
OH
H
N
H
H
OH
H
HO
N
|
IC50 |
= |
15.0 |
nM |
284.31 |
OC[C@@]1(O)C[C@H](NCc2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2051982 |
OBDepict
HO
OH
H
HO
H
N
H
H
OH
H
OH
H
H
H
3
C
H
HO
H
OH
H
OH
|
IC50 |
= |
35.0 |
nM |
337.37 |
C[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2051762 |
OBDepict
HO
OH
H
HO
H
N
H
H
OH
H
OH
H
H
H
3
C
H
HO
H
OH
H
OH
|
IC50 |
= |
36.0 |
nM |
337.37 |
C[C@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL222396 |
OBDepict
OH
OH
H
HO
H
NH
2
H
HO
H
HO
|
IC50 |
= |
49.0 |
nM |
193.2 |
N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2051981 |
OBDepict
HO
H
O
H
N
H
H
O
H
OH
H
3
C
H
OH
H
H
OH
HO
H
HO
OH
H
HO
|
IC50 |
= |
80.0 |
nM |
369.37 |
CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL1258529 |
OBDepict
HO
HO
H
OH
H
OH
H
OH
H
+
S
H
H
OH
HO
H
HO
_
Cl
|
Ki |
= |
103.0 |
nM |
350.82 |
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-] |
Homo sapiens |
CHEMBL1912578 |
single protein format |
CHEMBL3349439 |
OBDepict
OH
HO
H
OH
H
N
H
H
HO
H
HO
H
H
OH
|
IC50 |
= |
160.0 |
nM |
291.34 |
OC[C@@]1(O)C[C@H](N[C@H]2CCCC[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349436 |
OBDepict
OH
N
H
HO
H
H
HO
H
HO
OH
H
HO
|
IC50 |
= |
180.0 |
nM |
249.26 |
OCC1=C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3349440 |
OBDepict
OH
N
H
HO
H
H
HO
H
H
HO
HO
H
HO
|
IC50 |
= |
180.0 |
nM |
251.28 |
OCC(CO)N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2374255 |
OBDepict
OH
HO
H
OH
H
N
H
H
OH
H
HO
OH
H
|
IC50 |
= |
190.0 |
nM |
313.35 |
OC[C@@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3354063 |
OBDepict
OH
H
N
H
OH
H
HO
H
HO
O
|
IC50 |
= |
200.0 |
nM |
415.53 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL3354062 |
OBDepict
HO
H
N
H
HO
H
OH
H
OH
O
|
IC50 |
= |
200.0 |
nM |
415.53 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL2051759 |
OBDepict
HO
H
O
H
N
H
H
O
H
OH
H
3
C
H
OH
H
H
OH
HO
H
HO
OH
H
HO
|
IC50 |
= |
230.0 |
nM |
369.37 |
CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3354622 |
OBDepict
OH
H
N
H
HO
H
HO
H
OH
O
CH
3
H
|
IC50 |
= |
250.0 |
nM |
429.56 |
C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL3354025 |
OBDepict
OH
H
N
H
OH
H
HO
H
HO
O
|
IC50 |
= |
250.0 |
nM |
415.53 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL2051760 |
OBDepict
CH
3
O
H
O
H
HO
H
CH
3
H
HO
H
N
H
H
H
OH
HO
H
HO
HO
H
HO
|
IC50 |
= |
250.0 |
nM |
353.37 |
CO[C@H]1O[C@H](C)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3354624 |
OBDepict
HO
H
N
H
HO
H
OH
H
OH
O
F
|
IC50 |
= |
250.0 |
nM |
433.52 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL110458 |
OBDepict
OH
H
NH
H
HO
H
HO
H
HO
|
IC50 |
= |
260.0 |
nM |
163.17 |
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O |
Homo sapiens |
CHEMBL1099880 |
single protein format |
CHEMBL2374252 |
OBDepict
HO
N
H
H
H
H
OH
HO
H
HO
HO
H
HO
|
IC50 |
= |
300.0 |
nM |
313.35 |
OC[C@@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL2051763 |
OBDepict
OH
H
HO
H
N
H
H
OH
H
OH
H
H
O
H
HO
OH
H
OH
H
O
CH
3
|
IC50 |
= |
320.0 |
nM |
351.35 |
CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
Homo sapiens |
CHEMBL808823 |
single protein format |
CHEMBL3354621 |
OBDepict
OH
H
N
H
OH
H
HO
H
HO
F
F
O
|
IC50 |
= |
400.0 |
nM |
451.51 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL3354625 |
OBDepict
OH
H
N
H
OH
H
HO
H
HO
O
F
|
IC50 |
= |
400.0 |
nM |
433.52 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL1086997 |
OBDepict
CH
3
N
H
H
OH
HO
H
HO
H
HO
|
IC50 |
= |
460.0 |
nM |
219.28 |
CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |
Homo sapiens |
CHEMBL1099880 |
single protein format |
CHEMBL574645 |
OBDepict
OH
H
N
H
OH
H
OH
H
HO
O
|
IC50 |
= |
500.0 |
nM |
397.56 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |
Homo sapiens |
CHEMBL1099880 |
single protein format |
CHEMBL1561 |
OBDepict
HO
N
H
H
HO
OH
H
OH
H
HO
|
IC50 |
= |
500.0 |
nM |
207.23 |
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
Homo sapiens |
CHEMBL1099880 |
single protein format |
CHEMBL3354623 |
OBDepict
OH
H
N
H
HO
H
HO
H
OH
O
CH
3
H
|
IC50 |
= |
500.0 |
nM |
429.56 |
C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1 |
Homo sapiens |
CHEMBL3384692 |
single protein format |
CHEMBL1029 |
OBDepict
CH
3
N
H
H
OH
HO
H
HO
H
HO
|
IC50 |
= |
500.0 |
nM |
219.28 |
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
Homo sapiens |
CHEMBL1099880 |
single protein format |