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
CHEMBL5283631		IC50	=	1.0	nM	250.34	CC(C)CCCCCC(=O)Nc1ccc(O)cn1	Homo sapiens	CHEMBL5226566	single protein format
CHEMBL5267102		IC50	=	1.0	nM	330.82	O=C(Nc1ccc(O)cn1)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1	Homo sapiens	CHEMBL5226566	single protein format
CHEMBL5280582		IC50	=	4.0	nM	296.37	O=C(Nc1ccc(O)cn1)c1ccc(C2CCCCC2)cc1	Homo sapiens	CHEMBL5226566	single protein format
CHEMBL5275998		IC50	=	52.0	nM	437.71	CCCCCCCCCCCCCC1=C([C@@H](O)[C@H](CO)NC(=O)CCCCCCC)C1	Homo sapiens	CHEMBL5226562	subcellular format
CHEMBL5275806		IC50	=	90.0	nM	295.38	O=C(Nc1ccc(O)cc1)c1ccc(C2CCCCC2)cc1	Homo sapiens	CHEMBL5226566	single protein format
CHEMBL7301		IC50	=	100.0	nM	391.56	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1	Homo sapiens	CHEMBL5226566	single protein format
CHEMBL5268107		IC50	=	155.0	nM	425.7	CCCCCCCCCCC/C=C/CC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	Homo sapiens	CHEMBL5226562	subcellular format
CHEMBL5275998		Ki	=	22.0	nM	437.71	CCCCCCCCCCCCCC1=C([C@@H](O)[C@H](CO)NC(=O)CCCCCCC)C1	Homo sapiens	CHEMBL5226563	subcellular format
CHEMBL1076555		Ki	=	300.0	nM	302.79	Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	Homo sapiens	CHEMBL5226556	subcellular format