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
CHEMBL4076203		IC50	=	520.0	nM	494.5	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4059398	assay format
CHEMBL1289650		IC50	=	740.0	nM	372.33	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL2390086	single protein format
CHEMBL1289754		IC50	=	810.0	nM	386.36	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CCO)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL2390090	single protein format
CHEMBL4062382		IC50	=	970.0	nM	510.5	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4059398	assay format
CHEMBL1289650		Ki	=	30.0	nM	372.33	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL2390087	single protein format
CHEMBL1289754		Ki	=	60.0	nM	386.36	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CCO)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL2390087	single protein format
CHEMBL4076203		Ki	=	260.0	nM	494.5	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4059394	assay format
CHEMBL96712		Ki	=	1000.0	nM	291.26	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL2330586	single protein format