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
CHEMBL221707		IC50	<	0.003	nM	367.45	COc1cccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)c1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL220496		IC50	<	0.003	nM	367.45	COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL218007		IC50	=	0.003	nM	447.54	CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(OCCn2ccnc2)cc1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL384685		IC50	=	0.003	nM	447.54	CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1cccc(OCCn2ccnc2)c1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL195454		IC50	<=	0.005	nM	487.57	CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N	Homo sapiens	CHEMBL880626	single protein format
CHEMBL385632		IC50	=	0.009	nM	379.46	COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL386506		IC50	=	0.01	nM	349.44	N#Cc1ncc(C(=O)NCCc2ccccc2)c(NC2CCCCC2)n1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL414530		IC50	=	0.011	nM	435.58	CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL374890		IC50	=	0.011	nM	449.6	CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL449096		IC50	=	0.013	nM	450.59	CN1CCC(Oc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL480317		IC50	=	0.015	nM	433.56	CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N	Homo sapiens	CHEMBL982026	single protein format
CHEMBL218024		IC50	=	0.022	nM	379.46	COc1ccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)cc1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL220760		IC50	=	0.025	nM	435.58	CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL436303		IC50	=	0.031	nM	477.57	COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1OCCn1ccnc1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL219536		IC50	=	0.047	nM	447.59	CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1	Homo sapiens	CHEMBL911395	single protein format
CHEMBL183812		IC50	=	0.048	nM	250.34	C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N	Homo sapiens	CHEMBL833001	single protein format
CHEMBL203944		IC50	=	0.1	nM	433.47	COc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1	Homo sapiens	CHEMBL864424	single protein format
CHEMBL382576		IC50	=	0.1	nM	421.44	CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2F)cc1)C(F)(F)F)C(=O)NCC#N	Homo sapiens	CHEMBL864424	single protein format
CHEMBL92708		IC50	=	0.11	nM	362.47	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	Homo sapiens	CHEMBL656676	single protein format
CHEMBL4228926		IC50	=	0.11	nM	467.59	CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1	Homo sapiens	CHEMBL4223222	single protein format