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
CHEMBL4877302		IC50	=	52.0	nM	438.92	CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1	Homo sapiens	CHEMBL4810439	single protein format
CHEMBL388978		IC50	=	57.8	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328432	single protein format
CHEMBL3809796		IC50	=	100.0	nM	549.57	CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1	Homo sapiens	CHEMBL3811361	single protein format
CHEMBL4854871		IC50	=	190.0	nM	407.45	CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1	Homo sapiens	CHEMBL4810439	single protein format
CHEMBL4072828		IC50	=	270.0	nM	494.48	O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1	Homo sapiens	CHEMBL4040379	cell-based format
CHEMBL60254		IC50	=	340.0	nM	550.52	O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL1106955	single protein format
CHEMBL4847703		IC50	=	450.0	nM	393.43	CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1	Homo sapiens	CHEMBL4810439	single protein format
CHEMBL101892		Ki	=	180.0	nM	309.28	NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	Homo sapiens	CHEMBL946634	single protein format