3D structures mapped by conservation among orthologs

[ Domain: "Peptidase inhibitors family I29" // Inhibitor_I29 ]

 PyMOL session

[ Domain: "Cysteine proteinases" // Peptidase_C1 ]

 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
CHEMBL113948		IC50	=	18.0	nM	305.42	CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C	Homo sapiens	CHEMBL868301	single protein format
CHEMBL183812		IC50	=	40.0	nM	250.34	C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N	Homo sapiens	CHEMBL828384	single protein format
CHEMBL114161		IC50	=	40.0	nM	277.36	CCCC[C@@H](C=O)NC(=O)O[C@@H](C)Cc1ccccc1	Homo sapiens	CHEMBL868301	single protein format
CHEMBL492175		IC50	=	145.0	nM	392.2	CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O	Homo sapiens	CHEMBL1021960	assay format
CHEMBL203663		IC50	=	190.0	nM	432.57	CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@H](Cc1ccccc1)C(C)C	Homo sapiens	CHEMBL868301	single protein format
CHEMBL374508		IC50	=	190.0	nM	357.41	CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N	Homo sapiens	CHEMBL1004872	single protein format
CHEMBL204605		IC50	=	230.0	nM	404.51	CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@@H](C)Cc1ccccc1	Homo sapiens	CHEMBL868301	single protein format
CHEMBL180839		IC50	=	580.0	nM	264.37	C[C@@H](CC1CCCCC1)OC(=O)C1CCCN1C#N	Homo sapiens	CHEMBL828384	single protein format
CHEMBL371420		Ki	=	0.46	nM	267.37	CC(C)N(C#N)NC(=O)O[C@@H](C)CC1CCCCC1	Homo sapiens	CHEMBL830240	single protein format
CHEMBL190121		Ki	=	1.4	nM	239.32	C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N	Homo sapiens	CHEMBL876371	single protein format
CHEMBL514348		Ki	=	137.0	nM	400.54	CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	Homo sapiens	CHEMBL959581	single protein format