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TitleDiscovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 7021-7056, Year 2015
Publish dateJan 9, 2015 (structure data deposition date)
AuthorsBecherer, J.D. / Boros, E.E. / Carpenter, T.Y. / Cowan, D.J. / Deaton, D.N. / Haffner, C.D. / Jeune, M.R. / Kaldor, I.W. / Poole, J.C. / Preugschat, F. ...Becherer, J.D. / Boros, E.E. / Carpenter, T.Y. / Cowan, D.J. / Deaton, D.N. / Haffner, C.D. / Jeune, M.R. / Kaldor, I.W. / Poole, J.C. / Preugschat, F. / Rheault, T.R. / Schulte, C.A. / Shearer, B.G. / Shearer, T.W. / Shewchuk, L.M. / Smalley, T.L. / Stewart, E.L. / Stuart, J.D. / Ulrich, J.C.
External linksJ. Med. Chem. / PubMed:26267483
MethodsX-ray diffraction
Resolution2.6 - 2.8 Å
Structure data

PDB-4xjs:
Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide]
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-4xjt:
Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide]
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-733:
6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide

ChemComp-HSX:
5-O-phosphono-alpha-D-ribofuranose

ChemComp-HOH:
WATER

ChemComp-41Z:
4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide

ChemComp-NA7:
[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE

Source
  • homo sapiens (human)
KeywordsHydrolase / Transferase / CD38

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