3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki 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
CHEMBL3892788		IC50	=	291.0	nM	513.83	Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1.Cl	Homo sapiens	CHEMBL3861050	cell-based format
CHEMBL466311		IC50	=	370.0	nM	297.75	NC(N)=NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N	Homo sapiens	CHEMBL4257134	single protein format
CHEMBL517986		IC50	=	420.0	nM	299.77	CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C	Homo sapiens	CHEMBL4257134	single protein format
CHEMBL501701		Ki	=	370.0	nM	311.78	N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N	Homo sapiens	CHEMBL3881449	cell-based format
CHEMBL517986		Ki	=	420.0	nM	299.77	CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C	Homo sapiens	CHEMBL3881449	cell-based format