3D structures mapped by conservation among orthologs

[ Domain: "Ribonuclease H-like" // Hexokinase_1 ]

 PyMOL session

[ Domain: "Ribonuclease H-like" // Hexokinase_2 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL388978		IC50	=	0.81	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328430	single protein format
CHEMBL3319533		IC50	=	1.0	nM	565.5	Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3113985		IC50	=	2.0	nM	545.65	CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2C3CCC2COC3)cc1)C(F)(F)F	Homo sapiens	CHEMBL3117036	single protein format
CHEMBL3114185		IC50	=	4.0	nM	522.47	CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Homo sapiens	CHEMBL3117036	single protein format
CHEMBL3319534		IC50	=	5.0	nM	579.53	CCn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319529		IC50	=	5.0	nM	553.49	COCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319540		IC50	=	5.0	nM	581.56	Cc1csc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319549		IC50	=	5.0	nM	562.5	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3114183		IC50	=	6.0	nM	522.47	CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Homo sapiens	CHEMBL3117036	single protein format
CHEMBL3319544		IC50	=	6.0	nM	577.51	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3O)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3114186		IC50	=	6.0	nM	468.5	CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1	Homo sapiens	CHEMBL3117036	single protein format
CHEMBL3113980		IC50	=	7.0	nM	533.64	C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1	Homo sapiens	CHEMBL3117036	single protein format
CHEMBL3319542		IC50	=	7.0	nM	579.5	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3F)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319541		IC50	=	7.0	nM	561.51	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319543		IC50	=	8.0	nM	579.5	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccc(F)c3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3114187		IC50	=	9.0	nM	468.5	CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1	Homo sapiens	CHEMBL3117036	single protein format
CHEMBL4793665		IC50	=	10.2	nM	395.53	CCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccncc4)c3)s2)CC1	Homo sapiens	CHEMBL4674071	single protein format
CHEMBL3317472		IC50	=	11.0	nM	579.5	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc(F)cc3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319551		IC50	=	11.0	nM	580.49	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cncc(F)c3)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format
CHEMBL3319528		IC50	=	14.0	nM	539.46	Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)CC2)cn1	Homo sapiens	CHEMBL3364949	single protein format