3D structures mapped by conservation among orthologs

[ 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
CHEMBL1289645		IC50	=	16.6	nM	523.9	CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1	Homo sapiens	CHEMBL1292096	single protein format
CHEMBL194068		IC50	=	29.0	nM	417.51	CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL1289305		IC50	=	29.5	nM	402.76	CCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1	Homo sapiens	CHEMBL1292096	single protein format
CHEMBL1289644		IC50	=	36.3	nM	509.87	CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1	Homo sapiens	CHEMBL1292096	single protein format
CHEMBL218394		IC50	=	75.0	nM	519.69	CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	Homo sapiens	CHEMBL1245051	single protein format
CHEMBL196896		IC50	=	79.0	nM	418.49	CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL191584		IC50	=	130.0	nM	562.59	CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1	Homo sapiens	CHEMBL827829	single protein format
CHEMBL390474		IC50	=	131.0	nM	247.29	Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C	Homo sapiens	CHEMBL907578	single protein format
CHEMBL541700		IC50	=	140.0	nM	592.78	CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C	Homo sapiens	CHEMBL3108103	single protein format
CHEMBL230474		IC50	=	158.0	nM	219.24	O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1	Homo sapiens	CHEMBL907578	single protein format
CHEMBL234367		IC50	=	170.0	nM	562.59	CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1	Homo sapiens	CHEMBL827829	single protein format
CHEMBL193582		IC50	=	180.0	nM	442.6	CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL196298		IC50	=	190.0	nM	400.52	CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL5430978		IC50	=	200.0	nM	491.51	CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F	Homo sapiens	CHEMBL5337286	single protein format
CHEMBL196240		IC50	=	290.0	nM	422.53	CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL195963		IC50	=	340.0	nM	436.55	CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL197509		IC50	=	390.0	nM	440.58	CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1	Homo sapiens	CHEMBL829137	single protein format
CHEMBL4438688		IC50	=	420.0	nM	544.51	O=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1	Homo sapiens	CHEMBL4376337	single protein format
CHEMBL190053		IC50	=	430.0	nM	562.59	CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1	Homo sapiens	CHEMBL827829	single protein format
CHEMBL4462944		IC50	=	700.0	nM	526.5	O=C1c2ccc(O)cc2OC2c3cc(O)c(O)cc3[C@@H](c3ccc(O)cc3)[C@@H](C(=O)c3ccc(O)cc3O)C12	Homo sapiens	CHEMBL4376337	single protein format