Author results

4EHR
  • Download 4ehr
  • View 4ehr
Molmil generated image of 4ehr
CRYSTAL STRUCTURE OF BCL-XL COMPLEX WITH 4-(5-BUTYL-3-(HYDROXYMETHYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-(3,4-DIHYDRO-2(1H)-ISOQUINOLINYLCARBONYL)-N-((2-(TRIMETHYLSILYL)ETHYL)SULFONYL)BENZAMIDE
分子名称:Bcl-2-like protein 1, 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide, IMIDAZOLE
著者Schroeder, G.M., Wei, D., Banfi, P., Cai, Z., Lippy, J., Menichincheri, M., Modugno, M., Naglich, J., Penhallow, B., Perez, H.L., Sack, J., Schmidt, R.J., Tebben, A., Yan, C., Zhang, L., Galvani, A., Lombardo, L.J., Borzilleri, R.M.
登録日2012-04-03
公開日2012-06-06
最終更新日2012-06-13
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
2FME
  • Download 2fme
  • View 2fme
Molmil generated image of 2fme
CRYSTAL STRUCTURE OF THE MITOTIC KINESIN EG5 (KSP) IN COMPLEX WITH MG-ADP AND (R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE
分子名称:Kinesin-like protein KIF11, MAGNESIUM ION, (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ...
著者Sheriff, S.
登録日2006-01-09
公開日2006-04-18
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series
Bioorg.Med.Chem.Lett., 16, 2006
2GM1
  • Download 2gm1
  • View 2gm1
Molmil generated image of 2gm1
CRYSTAL STRUCTURE OF THE MITOTIC KINESIN EG5 IN COMPLEX WITH MG-ADP AND N-(3-AMINOPROPYL)-N-((3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL)-4-METHYLBENZAMIDE
分子名称:KINESIN-RELATED MOTOR PROTEIN EG5, MAGNESIUM ION, N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE, ...
著者Sheriff, S.
登録日2006-04-05
公開日2006-06-27
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2GQG
  • Download 2gqg
  • View 2gqg
Molmil generated image of 2gqg
X-RAY CRYSTAL STRUCTURE OF DASATINIB (BMS-354825) BOUND TO ACTIVATED ABL KINASE DOMAIN
分子名称:Proto-oncogene tyrosine-protein kinase ABL1, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, GLYCEROL
著者Klei, H.E.
登録日2006-04-20
公開日2006-11-21
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Elucidates Its Inhibitory Activity against Imatinib-Resistant ABL Mutants
CANCER RES., 66, 2006
2R2L
  • Download 2r2l
  • View 2r2l
Molmil generated image of 2r2l
STRUCTURE OF FARNESYL PROTEIN TRANSFERASE BOUND TO PB-93
分子名称:Farnesyltransferase subunit alpha, Farnesyltransferase subunit beta, ZINC ION, ...
著者Strickland, C.O., Voorhis, W.
登録日2007-08-27
公開日2008-03-11
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase.
Antimicrob.Agents Chemother., 51, 2007
3C1X
  • Download 3c1x
  • View 3c1x
Molmil generated image of 3c1x
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A PYRROLOTRIAZINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
著者Sack, J.
登録日2008-01-24
公開日2008-03-18
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase.
Bioorg.Med.Chem.Lett., 18, 2008
3CE3
  • Download 3ce3
  • View 3ce3
Molmil generated image of 3ce3
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A PYRROLOPYRIDINEPYRIDONE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Sack, J.
登録日2008-02-28
公開日2008-08-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of pyrrolopyridine-pyridone based inhibitors of Met kinase: synthesis, X-ray crystallographic analysis, and biological activities.
J.Med.Chem., 51, 2008
3CTH
  • Download 3cth
  • View 3cth
Molmil generated image of 3cth
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A AMINOPYRIDINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
著者Sack, J.
登録日2008-04-14
公開日2008-06-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CTJ
  • Download 3ctj
  • View 3ctj
Molmil generated image of 3ctj
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A AMINOPYRIDINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
著者Sack, J.
登録日2008-04-14
公開日2008-06-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of orally active pyrrolopyridine- and aminopyridine-based Met kinase inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3F82
  • Download 3f82
  • View 3f82
Molmil generated image of 3f82
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH N-(4-(2-AMINO-3-CHLOROPYRIDIN-4-YLOXY)-3-FLUOROPHENYL)-4-ETHOXY-1-(4-FLUOROPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
分子名称:hepatocyte growth factor receptor, N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Sack, J.
登録日2008-11-11
公開日2009-03-31
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily
J.Med.Chem., 52, 2009
3L8V
  • Download 3l8v
  • View 3l8v
Molmil generated image of 3l8v
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A BIARYLAMINE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
著者Sack, J.
登録日2010-01-04
公開日2010-05-05
最終更新日2018-03-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design, synthesis and structure-activity relationships of novel biarylamine-based Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3Q32
  • Download 3q32
  • View 3q32
Molmil generated image of 3q32
STRUCTURE OF JANUS KINASE 2 WITH A PYRROLOTRIAZINE INHIBITOR
分子名称:Tyrosine-protein kinase JAK2, 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
著者Sack, J.S.
登録日2010-12-21
公開日2011-02-16
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3.
Bioorg.Med.Chem.Lett., 21, 2011
4AQ3
  • Download 4aq3
  • View 4aq3
Molmil generated image of 4aq3
HUMAN BCL-2 WITH PHENYLACYLSULFONAMIDE INHIBITOR
分子名称:APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1, N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
著者Bertrand, J.A., Fasolini, M., Modugno, M.
登録日2012-04-12
公開日2012-06-06
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of a Phenylacylsulfonamide Series of Dual Bcl-2/Bcl-Xl Antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
4KJU
  • Download 4kju
  • View 4kju
Molmil generated image of 4kju
CRYSTAL STRUCTURE OF XIAP-BIR2 WITH A BOUND BENZODIAZEPINONE INHIBITOR.
分子名称:E3 ubiquitin-protein ligase XIAP, ZINC ION, N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide
著者Lukacs, C.M., Janson, C.A.
登録日2013-05-03
公開日2013-11-27
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain.
J.Med.Chem., 56, 2013
4KJV
  • Download 4kjv
  • View 4kjv
Molmil generated image of 4kjv
CRYSTAL STRUCTURE OF XIAP-BIR2 WITH A BOUND SPIROCYCLIC BENZOXAZEPINONE INHIBITOR.
分子名称:E3 ubiquitin-protein ligase XIAP, ZINC ION, 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
著者Lukacs, C.M., Janson, C.A.
登録日2013-05-03
公開日2013-11-27
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain.
J.Med.Chem., 56, 2013
4ZIM
  • Download 4zim
  • View 4zim
Molmil generated image of 4zim
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR
分子名称:Tyrosine-protein kinase JAK2, 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
著者Sack, J.S.
登録日2015-04-28
公開日2015-06-03
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5CF4
  • Download 5cf4
  • View 5cf4
Molmil generated image of 5cf4
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF5
  • Download 5cf5
  • View 5cf5
Molmil generated image of 5cf5
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2015-09-02
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF6
  • Download 5cf6
  • View 5cf6
Molmil generated image of 5cf6
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF8
  • Download 5cf8
  • View 5cf8
Molmil generated image of 5cf8
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015