3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // NAGidase ]

 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
CHEMBL4779747		IC50	=	0.214	nM	440.54	CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)nc2C1	Homo sapiens	CHEMBL4715297	cell-based format
CHEMBL4759587		IC50	=	0.385	nM	454.57	CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1	Homo sapiens	CHEMBL4715297	cell-based format
CHEMBL1213603		IC50	=	0.41	nM	248.3	CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	Homo sapiens	CHEMBL4323750	single protein format
CHEMBL4753195		IC50	=	0.465	nM	441.53	CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)nc2C1	Homo sapiens	CHEMBL4715297	cell-based format
CHEMBL4755878		IC50	=	0.495	nM	455.56	CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1	Homo sapiens	CHEMBL4715297	cell-based format
CHEMBL4765127		IC50	=	0.592	nM	440.54	CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1	Homo sapiens	CHEMBL4715297	cell-based format
CHEMBL4785704		IC50	=	0.782	nM	440.54	CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cc2C1	Homo sapiens	CHEMBL4715297	cell-based format
CHEMBL4802039		IC50	=	1.3	nM	358.51	CC(=O)Nc1ncc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)s1	Homo sapiens	CHEMBL4888251	single protein format
CHEMBL4111094		IC50	=	7.9	nM	268.29	CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1	Homo sapiens	CHEMBL4323750	single protein format
CHEMBL4741417		IC50	=	17.0	nM	421.57	CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc5ccccc45)C3)C2)s1	Homo sapiens	CHEMBL4677559	cell-based format
CHEMBL4781640		IC50	=	18.0	nM	283.38	CC1CCN(c2ccnc(NCc3cccnc3)n2)CC1	Homo sapiens	CHEMBL4712903	cell-based format
CHEMBL4757008		IC50	=	24.0	nM	296.42	CC1CCN(c2ccnc(NCCc3ccccc3)n2)CC1	Homo sapiens	CHEMBL4712903	cell-based format
CHEMBL4763159		IC50	=	31.0	nM	297.41	CC1CCN(c2ccnc(NCCc3cccnc3)n2)CC1	Homo sapiens	CHEMBL4712903	cell-based format
CHEMBL5171168		IC50	=	40.0	nM	421.95	CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2C)s1	Homo sapiens	CHEMBL5115654	single protein format
CHEMBL4789831		IC50	=	41.0	nM	332.5	CC1CCN(c2ccnc(NC(C)CN3CCN(C)CC3)n2)CC1	Homo sapiens	CHEMBL4712903	cell-based format
CHEMBL4778870		IC50	=	46.0	nM	286.38	CC1CCN(c2ccnc(NCc3cn(C)cn3)n2)CC1	Homo sapiens	CHEMBL4712903	cell-based format
CHEMBL4792934		IC50	=	46.0	nM	385.54	CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)cc(C)n4)C3)C2)s1	Homo sapiens	CHEMBL4677559	cell-based format
CHEMBL4780877		IC50	=	56.0	nM	401.54	COc1cc(N2CCC3(CCN(Cc4cnc(NC(C)=O)s4)C3)C2)cc(C)n1	Homo sapiens	CHEMBL4677559	cell-based format
CHEMBL5207537		IC50	=	60.0	nM	477.63	CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2C)s1	Homo sapiens	CHEMBL5115654	single protein format
CHEMBL5178544		IC50	=	70.0	nM	513.67	CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2C)s1	Homo sapiens	CHEMBL5115654	single protein format