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	=	5.93	nM	388.47	CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	Homo sapiens	CHEMBL830979	cell-based format
CHEMBL366034		IC50	=	16.7	nM	393.19	O=C(O)CNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1	Homo sapiens	CHEMBL830979	cell-based format
CHEMBL361087		IC50	=	24.8	nM	486.12	CC(NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O	Homo sapiens	CHEMBL830979	cell-based format
CHEMBL188414		IC50	=	40.5	nM	384.41	CC(C)C(NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O	Homo sapiens	CHEMBL830979	cell-based format
CHEMBL365261		IC50	=	42.3	nM	318.29	CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O	Homo sapiens	CHEMBL830979	cell-based format