3D structures mapped by conservation among orthologs

[ Domain: "Cysteine proteinases" // Peptidase_C48 ]

 PyMOL session

[ 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
CHEMBL169		IC50	=	6.4	nM	456.71	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	Homo sapiens	CHEMBL5114407	single protein format
CHEMBL5185218		IC50	=	510.0	nM	526.81	CNC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	Homo sapiens	CHEMBL5144239	single protein format
CHEMBL11417		IC50	=	520.0	nM	506.47	COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O	Homo sapiens	CHEMBL5114408	single protein format
CHEMBL4780770		IC50	=	760.0	nM	541.7	CCNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1	Homo sapiens	CHEMBL4772833	cell-based format
CHEMBL4791433		IC50	=	790.0	nM	541.7	CN(C)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1	Homo sapiens	CHEMBL4772833	cell-based format
CHEMBL4792569		IC50	=	1000.0	nM	527.67	CNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1	Homo sapiens	CHEMBL4772833	cell-based format
CHEMBL5289965		IC50	=	1000.0	nM	516.54	CS(=O)(=O)n1cc(COc2ccc3[nH]ccc3c2)c2cc(C(=O)OCc3cc(C#N)[nH]c(=O)c3)ccc21	Homo sapiens	CHEMBL5229272	assay format
CHEMBL2012938		Ki	=	930.0	nM	562.57	O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1	Homo sapiens	CHEMBL4479673	assay format