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
CHEMBL390474		IC50	=	1.0	nM	247.29	Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C	Homo sapiens	CHEMBL907570	single protein format
CHEMBL390475		IC50	=	2.0	nM	233.27	O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1	Homo sapiens	CHEMBL907570	single protein format
CHEMBL138499		IC50	=	2.0	nM	537.98	Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL657288	assay format
CHEMBL490920		IC50	=	2.24	nM	383.45	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC	Homo sapiens	CHEMBL4342529	single protein format
CHEMBL4533469		IC50	=	2.28	nM	370.4	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC	Homo sapiens	CHEMBL4342529	single protein format
CHEMBL183812		IC50	=	2.4	nM	250.34	C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N	Homo sapiens	CHEMBL833000	single protein format
CHEMBL222649		IC50	=	3.0	nM	527.69	CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	Homo sapiens	CHEMBL2384041	single protein format
CHEMBL521636		IC50	=	3.11	nM	413.86	CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O	Homo sapiens	CHEMBL1021958	assay format
CHEMBL131688		IC50	=	4.1	nM	531.54	Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1	Homo sapiens	CHEMBL659823	single protein format
CHEMBL133728		IC50	=	4.9	nM	540.58	Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3=O)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL659823	single protein format
CHEMBL336228		IC50	=	5.0	nM	575.67	Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL657288	assay format
CHEMBL335426		IC50	=	5.0	nM	537.58	Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1	Homo sapiens	CHEMBL659823	single protein format
CHEMBL230474		IC50	=	5.0	nM	219.24	O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1	Homo sapiens	CHEMBL907570	single protein format
CHEMBL131732		IC50	=	5.3	nM	541.6	Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3(C)C)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL659823	single protein format
CHEMBL437251		IC50	=	5.3	nM	511.58	Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)CC3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL659823	single protein format
CHEMBL344035		IC50	=	5.6	nM	569.66	Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CC#Cc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL657288	assay format
CHEMBL336539		IC50	=	6.5	nM	513.55	Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL659823	single protein format
CHEMBL134083		IC50	=	6.8	nM	521.52	Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1	Homo sapiens	CHEMBL657288	assay format
CHEMBL541700		IC50	=	7.34	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	CHEMBL5155326	single protein format
CHEMBL230478		IC50	=	8.0	nM	199.25	CC(C)CO[C@H]1CCN2C[C@H]1OC2=O	Homo sapiens	CHEMBL907570	single protein format