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
CHEMBL287630		IC50	=	0.1	nM	507.57	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1	Homo sapiens	CHEMBL660772	single protein format
CHEMBL31788		IC50	=	0.1	nM	475.57	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Sc1ccccc1)OCc1ccccc1	Homo sapiens	CHEMBL660772	single protein format
CHEMBL64925		IC50	=	0.15	nM	475.63	CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	Homo sapiens	CHEMBL5225094	single protein format
CHEMBL218024		IC50	=	0.17	nM	379.46	COc1ccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)cc1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL385632		IC50	=	0.31	nM	379.46	COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL374890		IC50	=	0.33	nM	449.6	CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL220496		IC50	=	0.34	nM	367.45	COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL1807648		IC50	<	0.4	nM	544.67	C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1	Homo sapiens	CHEMBL1811518	single protein format
CHEMBL492175		IC50	=	0.437	nM	392.2	CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O	Homo sapiens	CHEMBL1021959	assay format
CHEMBL219536		IC50	=	0.45	nM	447.59	CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL218007		IC50	=	0.52	nM	447.54	CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(OCCn2ccnc2)cc1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL1807649		IC50	=	0.53	nM	490.58	CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O	Homo sapiens	CHEMBL1811518	single protein format
CHEMBL436303		IC50	=	0.58	nM	477.57	COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1OCCn1ccnc1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL91704		IC50	=	0.68	nM	574.75	CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1	Homo sapiens	CHEMBL5230438	single protein format
CHEMBL384685		IC50	=	0.68	nM	447.54	CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1cccc(OCCn2ccnc2)c1	Homo sapiens	CHEMBL911396	single protein format
CHEMBL1215628		IC50	=	0.7	nM	486.42	CC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br	Homo sapiens	CHEMBL4223223	single protein format
CHEMBL183812		IC50	=	0.71	nM	250.34	C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N	Homo sapiens	CHEMBL833537	single protein format
CHEMBL341197		IC50	=	0.74	nM	404.53	CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)C(C)C	Homo sapiens	CHEMBL660643	single protein format
CHEMBL115394		IC50	=	0.74	nM	430.5	O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1	Homo sapiens	CHEMBL818674	single protein format
CHEMBL414530		IC50	=	0.82	nM	435.58	CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1	Homo sapiens	CHEMBL911396	single protein format