3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL3764876		IC50	=	40.0	nM	502.32	O=C(O)CN(c1cccc(-c2cccc(Cl)c2Cl)c1)S(=O)(=O)c1ccc(OC(F)F)cc1	Homo sapiens	CHEMBL3768874	single protein format
CHEMBL3764017		IC50	=	40.0	nM	574.53	CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1	Homo sapiens	CHEMBL3768874	single protein format
CHEMBL175247		IC50	=	60.0	nM	495.75	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	Homo sapiens	CHEMBL962983	cell-based format
CHEMBL158897		IC50	=	60.0	nM	394.52	O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1	Homo sapiens	CHEMBL962983	cell-based format
CHEMBL3764093		IC50	=	80.0	nM	559.3	O=C(O)CN(C1(c2cccc(-c3ccc(Cl)cc3Cl)c2)CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	Homo sapiens	CHEMBL3768874	single protein format
CHEMBL3765022		IC50	=	112.0	nM	571.52	O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1	Homo sapiens	CHEMBL3768874	single protein format
CHEMBL3765421		IC50	=	146.0	nM	556.41	O=C(O)CN(C1(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1	Homo sapiens	CHEMBL3768874	single protein format