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TitleThieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site.
Journal, issue, pagesBioorg. Med. Chem., Vol. 22, Page 5487-5505, Year 2014
Publish dateMay 12, 2014 (structure data deposition date)
AuthorsNara, H. / Sato, K. / Naito, T. / Mototani, H. / Oki, H. / Yamamoto, Y. / Kuno, H. / Santou, T. / Kanzaki, N. / Terauchi, J. ...Nara, H. / Sato, K. / Naito, T. / Mototani, H. / Oki, H. / Yamamoto, Y. / Kuno, H. / Santou, T. / Kanzaki, N. / Terauchi, J. / Uchikawa, O. / Kori, M.
External linksBioorg. Med. Chem. / PubMed:25192810
MethodsX-ray diffraction
Resolution1.6 - 2.3 Å
Structure data

PDB-3wv2:
Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3wv3:
Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-WGG:
N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-FMT:
FORMIC ACID

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-WLL:
N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / MMP-13

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