Author results

4HCT
  • Download 4hct
  • View 4hct
Molmil generated image of 4hct
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 52
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
Authors:Zapf, C.W., Gerstenberger, B.S., Xing, L., Limburg, D.C., Anderson, D.R., Caspers, N., Han, S., Aulabaugh, A., Kurumbail, R., Shakya, S., Li, X., Spaulding, V., Czerwinski, R.M., Seth, N., Medley, Q.G.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCU
  • Download 4hcu
  • View 4hcu
Molmil generated image of 4hcu
CRYSTAL STRUCTURE OF ITK IN COMPLEXT WITH COMPOUND 40
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCV
  • Download 4hcv
  • View 4hcv
Molmil generated image of 4hcv
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 53
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4M0Y
  • Download 4m0y
  • View 4m0y
Molmil generated image of 4m0y
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 1 [4-(CARBAMOYLAMINO)-1-(NAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Z
  • Download 4m0z
  • View 4m0z
Molmil generated image of 4m0z
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 5 {4-(CARBAMOYLAMINO)-1-(7-METHOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE}
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M12
  • Download 4m12
  • View 4m12
Molmil generated image of 4m12
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 7 [4-(CARBAMOYLAMINO)-1-(7-ETHOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M13
  • Download 4m13
  • View 4m13
Molmil generated image of 4m13
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 8 [4-(CARBAMOYLAMINO)-1-(7-PROPOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M14
  • Download 4m14
  • View 4m14
Molmil generated image of 4m14
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 9 [4-(CARBAMOYLAMINO)-1-[7-(PROPAN-2-YLOXY)NAPHTHALEN-1-YL]-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M15
  • Download 4m15
  • View 4m15
Molmil generated image of 4m15
CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 9 [4-(CARBAMOYLAMINO)-1-[7-(PROPAN-2-YLOXY)NAPHTHALEN-1-YL]-1H-PYRAZOLE-3-CARBOXAMIDE] AND ADP
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
6DBK
  • Download 6dbk
  • View 6dbk
Molmil generated image of 6dbk
TYK2 WITH COMPOUND 8
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
  • Download 6dbm
  • View 6dbm
Molmil generated image of 6dbm
TYK2 WITH COMPOUND 23
Descriptor:Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
  • Download 6dbn
  • View 6dbn
Molmil generated image of 6dbn
JAK1 WITH COMPOUND 23
Descriptor:Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018