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
CHEMBL4099818		IC50	=	580.0	nM	535.56	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]1NC(=N)N	Homo sapiens	CHEMBL4059399	assay format
CHEMBL4064112		IC50	=	610.0	nM	503.47	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N	Homo sapiens	CHEMBL4059399	assay format
CHEMBL4076203		IC50	=	700.0	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	CHEMBL4059399	assay format
CHEMBL4062382		IC50	=	1000.0	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	CHEMBL4059399	assay format
CHEMBL4076203		Ki	=	280.0	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	CHEMBL4059395	assay format
CHEMBL4099818		Ki	=	320.0	nM	535.56	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]1NC(=N)N	Homo sapiens	CHEMBL4059395	assay format
CHEMBL222813		Ki	=	620.0	nM	332.31	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N	Homo sapiens	CHEMBL4059395	assay format