3D structures mapped by conservation among orthologs

[ Domain: "Dipeptidyl peptidase I (cathepsin C), exclusion domain" // CathepsinC_exc ]

 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
CHEMBL515494		IC50	=	0.0	nM	443.42	N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL1004868	single protein format
CHEMBL1079888		IC50	=	0.3	nM	381.53	N#C[C@H](Cc1ccc(-c2ccccc2)s1)NC(=O)[C@@H](N)Cc1cccs1	Homo sapiens	CHEMBL1113170	single protein format
CHEMBL3662670		IC50	=	0.6	nM	447.51	CC1(C)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL1081695		IC50	=	0.7	nM	356.48	N#C[C@H](Cc1nc2ccccc2s1)NC(=O)[C@@H](N)Cc1cccs1	Homo sapiens	CHEMBL1113170	single protein format
CHEMBL3662518		IC50	=	0.7	nM	419.46	N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667275		IC50	=	0.8	nM	495.62	CN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3662669		IC50	=	0.8	nM	525.65	CN1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667372		IC50	=	0.8	nM	422.44	N#C[C@H](Cc1cc2c(=O)[nH]c3cc(F)ccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667371		IC50	=	0.8	nM	404.45	N#C[C@H](Cc1cc2c(=O)[nH]c3ccccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL1080780		IC50	=	0.9	nM	299.4	N#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1	Homo sapiens	CHEMBL1113170	single protein format
CHEMBL3662671		IC50	=	0.9	nM	412.49	N#C[C@H](Cc1ccc(-c2csc(C(N)=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667341		IC50	=	0.9	nM	429.46	N#Cc1ccc2c(c1)[nH]c(=O)c1cc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)cc12	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667276		IC50	=	0.9	nM	518.62	N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCn4nccc4C3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL1081694		IC50	=	1.0	nM	349.46	N#C[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1cccs1	Homo sapiens	CHEMBL1113170	single protein format
CHEMBL5269225		IC50	=	1.0	nM	356.47	CC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)C1(C)CCOCC1	Homo sapiens	CHEMBL5236037	single protein format
CHEMBL3667373		IC50	=	1.0	nM	440.43	N#C[C@H](Cc1cc2c(=O)[nH]c3c(F)c(F)ccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL450997		IC50	=	1.0	nM	372.17	[N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN	Homo sapiens	CHEMBL1004868	single protein format
CHEMBL3667277		IC50	=	1.0	nM	523.68	CC(C)N1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667328		IC50	=	1.0	nM	489.6	CN(C)CCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21	Homo sapiens	CHEMBL3705813	single protein format
CHEMBL3667394		IC50	=	1.0	nM	515.63	CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1	Homo sapiens	CHEMBL3705813	single protein format