BDBM50193486 CID44415022::[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[(3R)-3-({2-[(2-{[({[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxyoxan-2-yl]methyl}carbamoyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphonato]oxy}phosphonate::truncated aminoglycoside-coenzyme A bisubstrate analogue 1a

SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

InChI Key: InChIKey=VBTCJIWMBHUMSG-YSFFLRGASA-J

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50193486   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aminoglycoside acetyltransferase (Enterococcus durans)	BDBM50193486 (CID44415022 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C35H62N11O23P3S/c1-35(2,11-64-72(61,62)69-71(59,60)63-9-17-28(68-70(56,57)58)26(53)33(65-17)46-13-45-21-30(39)43-12-44-31(21)46)29(54)32(55)41-4-3-18(47)40-5-6-73-10-19(48)42-8-16-23(50)24(51)20(38)34(66-16)67-27-15(37)7-14(36)22(49)25(27)52/h12-17,20,22-29,33-34,49-54H,3-11,36-38H2,1-2H3,(H,40,47)(H,41,55)(H,42,48)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/p-4/t14-,15+,16-,17-,20-,22+,23-,24-,25-,26-,27-,28-,29+,33-,34-/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of Enterococcus faecium AAC(6')Ii				J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789
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