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4KIN
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BU of 4kin by Molmil
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE
Descriptor: 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide, Mitogen-activated protein kinase 14
Authors:Sack, J.S, Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4KIQ
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BU of 4kiq by Molmil
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE
Descriptor: Mitogen-activated protein kinase 14, ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate
Authors:Sack, J.S, Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4KIP
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BU of 4kip by Molmil
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE
Descriptor: 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide, Mitogen-activated protein kinase 14
Authors:Sack, J.S, Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4WOV
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BU of 4wov by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE
Descriptor: 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.K.
Deposit date:2014-10-16
Release date:2015-03-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tyrosine Kinase 2-mediated Signal Transduction in T Lymphocytes Is Blocked by Pharmacological Stabilization of Its Pseudokinase Domain.
J.Biol.Chem., 290, 2015
2GQG
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BU of 2gqg by Molmil
X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain
Descriptor: GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase ABL1
Authors:Klei, H.E.
Deposit date:2006-04-20
Release date:2006-11-21
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
4LYN
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BU of 4lyn by Molmil
Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide
Descriptor: (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide, Cyclin-dependent kinase 2
Authors:Sack, J.S.
Deposit date:2013-07-31
Release date:2013-10-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities
J.Med.Chem., 45, 2002
3CE3
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BU of 3ce3 by Molmil
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with a Pyrrolopyridinepyridone based inhibitor
Descriptor: 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide, Hepatocyte growth factor receptor
Authors:Sack, J.
Deposit date:2008-02-28
Release date:2008-08-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of pyrrolopyridine-pyridone based inhibitors of Met kinase: synthesis, X-ray crystallographic analysis, and biological activities.
J.Med.Chem., 51, 2008
3L8V
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BU of 3l8v by Molmil
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with a biarylamine based inhibitor
Descriptor: 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide, Hepatocyte growth factor receptor
Authors:Sack, J.
Deposit date:2010-01-04
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, synthesis and structure-activity relationships of novel biarylamine-based Met kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3Q32
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BU of 3q32 by Molmil
Structure of Janus kinase 2 with a pyrrolotriazine inhibitor
Descriptor: 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, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2010-12-21
Release date:2011-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3.
Bioorg.Med.Chem.Lett., 21, 2011
8FF8
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BU of 8ff8 by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE
Descriptor: 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide, Glycogen synthase kinase-3 beta
Authors:Muckelbauer, J.K, Lewis, H.A.
Deposit date:2022-12-08
Release date:2023-06-07
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of 2-(Anilino)pyrimidine-4-carboxamides as Highly Potent, Selective, and Orally Active Glycogen Synthase Kinase-3 (GSK-3) Inhibitors.
J.Med.Chem., 66, 2023
3C1X
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BU of 3c1x by Molmil
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-MET in complex with a Pyrrolotriazine based inhibitor
Descriptor: 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
Authors:Sack, J.
Deposit date:2008-01-24
Release date:2008-03-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase.
Bioorg.Med.Chem.Lett., 18, 2008
4ZIM
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BU of 4zim by Molmil
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR
Descriptor: 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2015-04-28
Release date:2015-06-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4RIO
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BU of 4rio by Molmil
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Descriptor: 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2014-10-07
Release date:2014-12-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
2RG6
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BU of 2rg6 by Molmil
Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J
Descriptor: 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14
Authors:Sack, J.S.
Deposit date:2007-10-02
Release date:2008-01-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
2RG5
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BU of 2rg5 by Molmil
Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B
Descriptor: Mitogen-activated protein kinase 14, N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2007-10-02
Release date:2008-01-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
5VO6
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BU of 5vo6 by Molmil
CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR
Descriptor: 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2017-05-02
Release date:2017-05-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5TKB
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BU of 5tkb by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND
Descriptor: ETHANOL, MAGNESIUM ION, N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide, ...
Authors:Sack, J.S.
Deposit date:2016-10-06
Release date:2016-12-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
7UZN
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BU of 7uzn by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP
Descriptor: 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ...
Authors:Sheriff, S.
Deposit date:2022-05-09
Release date:2022-08-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.685 Å)
Cite:Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Acs Med.Chem.Lett., 13, 2022
5TKD
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BU of 5tkd by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE
Descriptor: 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.K.
Deposit date:2016-10-06
Release date:2016-12-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
5S9R
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BU of 5s9r by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
Descriptor: 1,2-ETHANEDIOL, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ...
Authors:Sheriff, S.
Deposit date:2021-04-01
Release date:2021-09-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
5S9O
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BU of 5s9o by Molmil
CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
Descriptor: 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2
Authors:Sheriff, S.
Deposit date:2021-04-01
Release date:2021-09-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
5S9P
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BU of 5s9p by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
Descriptor: 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4
Authors:Sheriff, S.
Deposit date:2021-04-01
Release date:2021-09-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
5S9Q
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BU of 5s9q by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4
Authors:Sheriff, S.
Deposit date:2021-04-01
Release date:2021-09-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
5CF5
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BU of 5cf5 by Molmil
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
Descriptor: 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, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2015-09-02
Method:X-RAY DIFFRACTION (2.45 Å)
Cite: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
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BU of 5cf8 by Molmil
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
Descriptor: 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, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015

 

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