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
CHEMBL384304		IC50	=	0.8	nM	441.46	COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N	Homo sapiens	CHEMBL5146267	single protein format
CHEMBL4442620		IC50	=	5.0	nM	430.45	C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F	Homo sapiens	CHEMBL5096593	cell-based format
CHEMBL388978		IC50	=	6.9	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL963379	single protein format
CHEMBL4754081		IC50	=	20.0	nM	413.5	CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(F)cn2)C1	Homo sapiens	CHEMBL4678898	single protein format
CHEMBL4462530		IC50	=	23.0	nM	429.95	CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1	Homo sapiens	CHEMBL4678898	single protein format
CHEMBL4579344		IC50	=	29.0	nM	383.5	Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1	Homo sapiens	CHEMBL4346793	single protein format
CHEMBL191003		IC50	=	58.0	nM	394.36	Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F	Homo sapiens	CHEMBL5146304	single protein format
CHEMBL4754399		IC50	=	84.0	nM	415.93	CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1	Homo sapiens	CHEMBL4678898	single protein format
CHEMBL3673434		IC50	=	219.0	nM	385.44	COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1	Homo sapiens	CHEMBL3707640	single protein format
CHEMBL5177698		IC50	=	870.0	nM	288.37	CNc1nc(C(=O)/C=C/c2ccc(OC)cc2)c(C)s1	Homo sapiens	CHEMBL5150126	cell-based format