3D structures mapped by conservation among orthologs

[ Domain: "Dipeptidyl-peptidase 2 helical domain" // Peptidase_S28_2nd ]

 PyMOL session

[ Domain: "alpha/beta-Hydrolases" // Peptidase_S28_1st ]

 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
CHEMBL3910523		IC50	=	0.035	nM	485.56	COC(=O)C(CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1	Homo sapiens	CHEMBL3888627	single protein format
CHEMBL3919329		IC50	=	0.051	nM	443.98	Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ncccn3)n2)cc1	Homo sapiens	CHEMBL3888627	single protein format
CHEMBL3086040		IC50	=	0.079	nM	586.93	O=C(NC(c1ccc(Cl)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1	Homo sapiens	CHEMBL3090540	single protein format
CHEMBL1950440		IC50	=	0.17	nM	574.43	C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1	Homo sapiens	CHEMBL1955693	single protein format
CHEMBL3652599		IC50	=	0.18	nM	570.48	O=C(NC(c1ccc(F)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1	Homo sapiens	CHEMBL3705642	assay format
CHEMBL3086037		IC50	=	0.18	nM	568.94	O=C(NC(c1ccncc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1	Homo sapiens	CHEMBL3090540	single protein format
CHEMBL2023210		IC50	=	0.2	nM	545.05	CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL2022793		IC50	=	0.2	nM	575.53	Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL2022787		IC50	=	0.2	nM	555.11	Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(C)c(Cl)c2)n1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL1938522		IC50	=	0.3	nM	433.98	O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1	Homo sapiens	CHEMBL1942257	single protein format
CHEMBL2023202		IC50	=	0.3	nM	575.53	Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL3901469		IC50	=	0.31	nM	459.98	OC(CN1CCC(c2cc(-c3ccc(Cl)cc3)nn2-c2ncccn2)CC1)c1ccccc1	Homo sapiens	CHEMBL3888627	single protein format
CHEMBL1950444		IC50	=	0.37	nM	552.51	C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1	Homo sapiens	CHEMBL1955693	single protein format
CHEMBL2031595		IC50	=	0.4	nM	545.05	CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1	Homo sapiens	CHEMBL2034220	single protein format
CHEMBL2022794		IC50	=	0.4	nM	575.53	Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2Cl)n1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL1951465		IC50	=	0.44	nM	474.91	FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2ccccc23)cc1	Homo sapiens	CHEMBL1953699	single protein format
CHEMBL1951476		IC50	=	0.49	nM	503.95	CC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12	Homo sapiens	CHEMBL1953699	single protein format
CHEMBL2023209		IC50	=	0.5	nM	559.08	Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL2023207		IC50	=	0.5	nM	559.08	Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2F)n1	Homo sapiens	CHEMBL2026494	single protein format
CHEMBL3932961		IC50	=	0.51	nM	471.54	O=C(O)C(CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1	Homo sapiens	CHEMBL3888627	single protein format