3D structures mapped by conservation among orthologs

[ Domain: "Cysteine proteinases" // Peptidase_C12 ]

 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
CHEMBL4802050		IC50	=	230.0	nM	360.4	N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1	Homo sapiens	CHEMBL5106885	single protein format
CHEMBL5191704		IC50	=	230.0	nM	307.38	N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1	Homo sapiens	CHEMBL5127100	single protein format
CHEMBL5169766		IC50	=	580.0	nM	298.37	N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1	Homo sapiens	CHEMBL5108411	single protein format
CHEMBL5192316		IC50	=	600.0	nM	322.39	C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1	Homo sapiens	CHEMBL5108411	single protein format
CHEMBL5175498		IC50	=	670.0	nM	373.34	N#CN1CCCC1C(=O)n1ccc2c(-c3cn[nH]c3C(F)(F)F)cccc21	Homo sapiens	CHEMBL5127101	single protein format
CHEMBL1241672		IC50	=	810.0	nM	442.1	CC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21	Homo sapiens	CHEMBL1243699	cell-based format
CHEMBL1241673		IC50	=	880.0	nM	442.1	CC(=O)O/N=C1/C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Br)cc21	Homo sapiens	CHEMBL1243699	cell-based format
CHEMBL1241765		IC50	=	940.0	nM	489.1	CC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21	Homo sapiens	CHEMBL1243699	cell-based format
CHEMBL3407553		Ki	=	400.0	nM	397.65	CC(=O)O/N=C1\C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Cl)cc21	Homo sapiens	CHEMBL4356409	cell-based format