3D structures mapped by conservation among orthologs

[ Domain: "8-bladed" // DPPIV_N ]

 PyMOL session

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4 ]

 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
CHEMBL4877950		IC50	=	0.089	nM	504.54	COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4878759		IC50	=	0.13	nM	468.51	CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4864809		IC50	=	0.18	nM	474.52	COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4853661		IC50	=	0.19	nM	518.57	COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4850601		IC50	=	0.22	nM	474.52	COc1cccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c1	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4868869		IC50	=	0.32	nM	481.51	O=C(NCC(=O)N1CCOCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4873985		IC50	=	0.42	nM	488.5	COC(=O)c1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4867484		IC50	=	0.42	nM	440.46	CCOC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4864133		IC50	=	0.44	nM	462.48	O=C(NCc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL2333025		IC50	=	0.47	nM	277.09	O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1	Homo sapiens	CHEMBL2346129	single protein format
CHEMBL4854865		IC50	=	0.5	nM	573.61	COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4871602		IC50	=	0.53	nM	467.53	CC(C)(C)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4855449		IC50	=	0.58	nM	424.5	CCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4863249		IC50	=	0.63	nM	458.52	O=C(NCCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4859756		IC50	=	0.63	nM	472.55	Cc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4847764		IC50	=	0.64	nM	394.43	O=C(NC1CC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4851238		IC50	=	0.67	nM	495.58	CCCCCCNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4855309		IC50	=	0.77	nM	444.49	O=C(NCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12	Homo sapiens	CHEMBL4843582	cell-based format
CHEMBL4762591		IC50	=	1.0	nM	459.31	N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2Cl)n1	Homo sapiens	CHEMBL4714146	single protein format
CHEMBL2333023		IC50	=	1.1	nM	277.09	O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1	Homo sapiens	CHEMBL2346129	single protein format