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
CHEMBL4290253		IC50	=	140.0	nM	388.42	CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261234	cell-based format
CHEMBL4279593		IC50	=	350.0	nM	374.39	CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261234	cell-based format
CHEMBL4283057		IC50	=	400.0	nM	402.44	CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CC)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261234	cell-based format
CHEMBL4291908		IC50	=	420.0	nM	347.36	CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261234	cell-based format
CHEMBL4453020		IC50	=	420.0	nM	402.44	CCCCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4418863	cell-based format
CHEMBL4472555		IC50	=	550.0	nM	361.39	CCCCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4418863	cell-based format
CHEMBL4566262		IC50	=	580.0	nM	375.42	CCCCC(CC)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4418863	cell-based format
CHEMBL4440333		IC50	=	990.0	nM	469.53	CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4418863	cell-based format
CHEMBL4281290		IC50	=	990.0	nM	333.34	CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261234	cell-based format
CHEMBL4278858		Ki	=	53.0	nM	449.42	Nc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1	Homo sapiens	CHEMBL4261238	cell-based format
CHEMBL4291908		Ki	=	180.0	nM	347.36	CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261238	cell-based format
CHEMBL4281290		Ki	=	240.0	nM	333.34	CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O	Homo sapiens	CHEMBL4261238	cell-based format
CHEMBL4076483		Ki	=	830.0	nM	374.39	CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O	Homo sapiens	CHEMBL4261239	cell-based format