3D structures mapped by conservation among orthologs

[ Domain: "Glycosyl hydrolase domain" // Glyco_hydro_30C ]

 PyMOL session

[ Domain: "TIM barrels" // Glyco_hydro_30 ]

 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
CHEMBL5192083		IC50	=	0.6	nM	273.42	CCCCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1CO	Homo sapiens	CHEMBL5140327	single protein format
CHEMBL3692692		IC50	=	2.0	nM	529.4	CC1=CC(C)=[N+]2C1=C(CCCCc1cn(C[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O[C@H]34)nn1)c1c(C)cc(C)n1[B-]2(F)F	Homo sapiens	CHEMBL3705881	organism-based format
CHEMBL5277174		IC50	=	3.7	nM	433.6	CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1	Homo sapiens	CHEMBL5241006	cell-based format
CHEMBL2164231		IC50	=	4.3	nM	468.12	CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl	Homo sapiens	CHEMBL2168210	single protein format
CHEMBL3976182		IC50	=	5.2	nM	343.46	c1ccc2c(c1)CC(Nc1nc(-c3ccsc3)nc3ccccc13)C2	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3684924		IC50	=	5.8	nM	167.16	O[C@H]1[C@H](O)CNC[C@@H]1C(F)F	Homo sapiens	CHEMBL3705635	single protein format
CHEMBL5285901		IC50	=	6.5	nM	447.63	CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCCC4)CC2)cc1	Homo sapiens	CHEMBL5241006	cell-based format
CHEMBL3939100		IC50	=	6.5	nM	337.43	c1ccc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)cc1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL5189151		IC50	=	6.8	nM	259.39	CCCCCCCCCC1NC[C@@H](O)[C@H](O)[C@H]1O	Homo sapiens	CHEMBL5140328	single protein format
CHEMBL3930102		IC50	=	8.2	nM	343.46	c1csc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3923120		IC50	=	8.3	nM	338.41	c1cncc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3950881		IC50	=	8.7	nM	352.44	c1cncc(-c2nc(N[C@H]3CCc4ccccc4C3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3393682		IC50	=	9.0	nM	217.31	CCCCCCO[C@H]1CNC[C@@H](O)[C@@H]1O	Homo sapiens	CHEMBL5140328	single protein format
CHEMBL3923147		IC50	=	9.9	nM	352.44	c1cncc(-c2nc(N[C@@H]3CCc4ccccc4C3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3976949		IC50	=	12.5	nM	352.44	Cc1cncc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3684928		IC50	=	17.0	nM	223.27	O[C@@H]1[C@@H]([C@H](O)c2ccccc2)CNC[C@H]1O	Homo sapiens	CHEMBL3705635	single protein format
CHEMBL2105671		IC50	=	19.0	nM	297.26	O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O	Homo sapiens	CHEMBL2172820	assay format
CHEMBL1090540		IC50	=	19.0	nM	217.31	CCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	Homo sapiens	CHEMBL1105278	single protein format
CHEMBL3956777		IC50	=	20.0	nM	318.42	C[C@H]1CC[C@H](Nc2nc(-c3cccnc3)nc3ccccc23)CC1	Homo sapiens	CHEMBL3860933	single protein format
CHEMBL3956552		IC50	=	21.1	nM	327.39	c1coc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3860933	single protein format