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
CHEMBL19611		IC50	=	3.4	nM	388.47	CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	Homo sapiens	CHEMBL952576	single protein format
CHEMBL3355722		IC50	=	5.7	nM	463.58	CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O	Homo sapiens	CHEMBL3380041	single protein format
CHEMBL3355723		IC50	=	24.7	nM	585.68	CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O	Homo sapiens	CHEMBL3380041	single protein format
CHEMBL431226		IC50	=	220.0	nM	540.64	Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format
CHEMBL329967		IC50	=	330.0	nM	525.63	Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format
CHEMBL99365		IC50	=	350.0	nM	510.61	Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format
CHEMBL98390		IC50	=	350.0	nM	553.73	Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format
CHEMBL328645		IC50	=	500.0	nM	511.6	Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format
CHEMBL95414		IC50	=	550.0	nM	595.72	Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format
CHEMBL319782		IC50	=	600.0	nM	496.59	Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1	Homo sapiens	CHEMBL718406	single protein format