Author results

4AUA
  • Download 4aua
  • View 4aua
Molmil generated image of 4aua
LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE 6 (CDK6)
Descriptor:CYCLIN-DEPENDENT KINASE 6, 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Authors:Cho, Y.S., Angove, H., Brain, C., Chen, C.H.T., Cheng, R., Chopra, R., Chung, K., Congreve, M., Dagostin, C., Davis, D., Feltell, R., Giraldes, J., Hiscock, S., Kim, S., Kovats, S., Lagu, B., Lewry, K., Loo, A., Lu, Y., Luzzio, M., Maniara, W., Mcmenamin, R., Mortenson, P., Benning, R., O'Reilly, M., Rees, D., Shen, J., Smith, T., Wang, Y., Williams, G., Woolford, A., Wrona, W., Xu, M., Yang, F., Howard, S.
Deposit date:2012-05-15
Release date:2013-02-06
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
5K00
  • Download 5k00
  • View 5k00
Molmil generated image of 5k00
MELK IN COMPLEX WITH NVS-MELK5
Descriptor:Maternal embryonic leucine zipper kinase, 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide
Authors:Sprague, E.R.
Deposit date:2016-05-17
Release date:2017-03-01
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:"Addition" and "Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors.
J. Med. Chem., 60, 2017
4EZ5
  • Download 4ez5
  • View 4ez5
Molmil generated image of 4ez5
CDK6 (MONOMERIC) IN COMPLEX WITH INHIBITOR
Descriptor:Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Authors:Chopra, R., Xu, M.
Deposit date:2012-05-02
Release date:2013-02-06
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
5IH8
  • Download 5ih8
  • View 5ih8
Molmil generated image of 5ih8
MELK IN COMPLEX WITH NVS-MELK1
Descriptor:Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide
Authors:Sprague, E.R., Puleo, D.E.
Deposit date:2016-02-29
Release date:2016-06-01
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
5IH9
  • Download 5ih9
  • View 5ih9
Molmil generated image of 5ih9
MELK IN COMPLEX WITH NVS-MELK8A
Descriptor:Maternal embryonic leucine zipper kinase, 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine
Authors:Sprague, E.R., Puleo, D.E.
Deposit date:2016-02-29
Release date:2016-06-01
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
5IHA
  • Download 5iha
  • View 5iha
Molmil generated image of 5iha
MELK IN COMPLEX WITH NVS-MELK8F
Descriptor:Maternal embryonic leucine zipper kinase, 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
Authors:Sprague, E.R., Brazell, T.
Deposit date:2016-02-29
Release date:2016-06-01
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
5IHC
  • Download 5ihc
  • View 5ihc
Molmil generated image of 5ihc
MELK IN COMPLEX WITH NVS-MELK12B
Descriptor:Maternal embryonic leucine zipper kinase, 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
Authors:Sprague, E.R., Brazell, T.
Deposit date:2016-02-29
Release date:2016-06-01
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
5TQH
  • Download 5tqh
  • View 5tqh
Molmil generated image of 5tqh
IDH1 R132H MUTANT IN COMPLEX WITH IDH889
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CITRATE ANION, (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-10-24
Release date:2017-01-25
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.
ACS Med Chem Lett, 8, 2017