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Structure paper

TitleThe Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 3879-, Year 2012
Publish dateNov 29, 2011 (structure data deposition date)
AuthorsBrown, D.S. / Cumming, J.G. / Bethel, P. / Finlayson, J. / Gerhardt, S. / Nash, I. / Pauptit, R. / Pike, K.G. / Reid, A. / Snelson, W. ...Brown, D.S. / Cumming, J.G. / Bethel, P. / Finlayson, J. / Gerhardt, S. / Nash, I. / Pauptit, R. / Pike, K.G. / Reid, A. / Snelson, W. / Swallow, S. / Thompson, C.
External linksBioorg. Med. Chem. Lett. / PubMed:22608965
MethodsX-ray diffraction
Resolution1.8 - 2.5 Å
Structure data

PDB-4a9y:
P38ALPHA MAP KINASE BOUND TO CMPD 8
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4aa0:
P38ALPHA MAP KINASE BOUND TO CMPD 2
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4aa4:
P38ALPHA MAP KINASE BOUND TO CMPD 22
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4aa5:
P38ALPHA MAP KINASE BOUND TO CMPD 33
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-4aac:
P38ALPHA MAP KINASE BOUND TO CMPD 29
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-AQZ:
N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE

ChemComp-HOH:
WATER

ChemComp-AA0:
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide

ChemComp-QC0:
N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE

ChemComp-NQB:
N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE

ChemComp-AAV:
N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / SERINE/THREONINE KINASE

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