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TitleDiscovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 5130-, Year 2012
Publish dateMar 21, 2011 (structure data deposition date)
AuthorsOza, V. / Ashwell, S. / Almeida, L. / Brassil, P. / Breed, J. / Deng, C. / Gero, T. / Grondine, M. / Horn, C. / Ioannidis, S. ...Oza, V. / Ashwell, S. / Almeida, L. / Brassil, P. / Breed, J. / Deng, C. / Gero, T. / Grondine, M. / Horn, C. / Ioannidis, S. / Liu, D. / Lyne, P. / Newcombe, N. / Pass, M. / Read, J.A. / Ready, S. / Rowsell, S. / Su, M. / Toader, D. / Vasbinder, M. / Yu, D. / Yu, Y. / Xue, Y. / Zabludoff, S. / Janetka, J.
External linksJ. Med. Chem. / PubMed:22551018
MethodsX-ray diffraction
Resolution1.6 - 2 Å
Structure data

PDB-2ydi:
Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-2ydj:
Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-2ydk:
Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3pze:
JNK1 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-YDI:
5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE

ChemComp-HOH:
WATER

ChemComp-YDJ:
5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-YDK:
2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE

ChemComp-CFK:
3-(carbamoylamino)-5-phenylthiophene-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CHK / TRANSFERASE/TRANSFERASE INHIBITOR / kinase JNK1 / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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