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3CIS
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BU of 3cis by Molmil
The Crystal Structure of Rv2623 from Mycobacterium tuberculosis
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Uncharacterized protein
Authors:Bilder, P, Drumm, J, Mi, K, Chan, J, Almo, S.C.
Deposit date:2008-03-11
Release date:2009-03-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The Crystal Structure of Rv2623 : a Novel, Tandem-Repeat Universal Stress Protein of Mycobacterium tuberculosis
To be Published
6NO9
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BU of 6no9 by Molmil
PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)
Descriptor: 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ...
Authors:Murray, J.M, Noland, C.
Deposit date:2019-01-15
Release date:2019-02-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.712 Å)
Cite:Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J. Med. Chem., 62, 2019
3COH
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BU of 3coh by Molmil
Crystal structure of Aurora-A in complex with a pentacyclic inhibitor
Descriptor: 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one, Serine/threonine-protein kinase 6
Authors:Wiesmann, C, Raswson, T.E, Cochran, A.G.
Deposit date:2008-03-28
Release date:2009-02-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability.
J.Med.Chem., 51, 2008
4QP1
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BU of 4qp1 by Molmil
Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
Descriptor: IMIDAZOLE, Mitogen-activated protein kinase 1, N-BENZYL-9H-PURIN-6-AMINE
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP9
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BU of 4qp9 by Molmil
Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Descriptor: 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP7
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BU of 4qp7 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Descriptor: 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.249 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP3
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BU of 4qp3 by Molmil
Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol
Descriptor: (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.599 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP4
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BU of 4qp4 by Molmil
Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
Descriptor: Mitogen-activated protein kinase 1, N-cyclohexyl-9H-purin-6-amine
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QPA
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BU of 4qpa by Molmil
Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Descriptor: 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP6
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BU of 4qp6 by Molmil
Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine
Descriptor: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP2
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BU of 4qp2 by Molmil
Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine
Descriptor: 5-chloro-1,3-benzoxazol-2-amine, IMIDAZOLE, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP8
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BU of 4qp8 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine
Descriptor: 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.446 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
7MDP
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BU of 7mdp by Molmil
KRas G12C in complex with G-2897
Descriptor: 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ...
Authors:Oh, A, Frank, Y, Wang, W.
Deposit date:2021-04-05
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
3H0Z
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BU of 3h0z by Molmil
Aurora A in complex with a bisanilinopyrimidine
Descriptor: 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide, Serine/threonine-protein kinase 6
Authors:Wiesmann, C, Ultsch, M.H, Cochran, A.G.
Deposit date:2009-04-10
Release date:2009-07-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
3H10
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BU of 3h10 by Molmil
Aurora A inhibitor complex
Descriptor: 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine, Serine/threonine-protein kinase 6
Authors:Wiesmann, C, Ultsch, M.H, Cochran, A.G.
Deposit date:2009-04-10
Release date:2009-07-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
5DIA
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BU of 5dia by Molmil
PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine)
Descriptor: (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H.
Deposit date:2015-08-31
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.964 Å)
Cite:Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5DGZ
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BU of 5dgz by Molmil
Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors
Descriptor: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, PHOSPHATE ION, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H, Steffek, M.
Deposit date:2015-08-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5DHJ
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BU of 5dhj by Molmil
PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine)
Descriptor: 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine, PHOSPHATE ION, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H.
Deposit date:2015-08-31
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.457 Å)
Cite:Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
3H0Y
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BU of 3h0y by Molmil
Aurora A in complex with a bisanilinopyrimidine
Descriptor: 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide, SULFATE ION, Serine/threonine-protein kinase 6
Authors:Wiesmann, C, Ultsch, M.H, Cochran, A.G.
Deposit date:2009-04-10
Release date:2009-07-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
5V82
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BU of 5v82 by Molmil
PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine)
Descriptor: 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H.
Deposit date:2017-03-21
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.888 Å)
Cite:Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability.
J. Med. Chem., 60, 2017
5V80
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BU of 5v80 by Molmil
PIM1 kinase in complex with Cpd1 (1-methyl-4-(3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one)
Descriptor: 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one, PHOSPHATE ION, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H.
Deposit date:2017-03-21
Release date:2018-04-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.252 Å)
Cite:Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability.
J. Med. Chem., 60, 2017
4K18
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BU of 4k18 by Molmil
Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Descriptor: 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H, Steffek, M.
Deposit date:2013-04-04
Release date:2013-05-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.051 Å)
Cite:Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
4K0Y
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BU of 4k0y by Molmil
Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Descriptor: N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1
Authors:Murray, J.M, Wallweber, H, Steffek, M.
Deposit date:2013-04-04
Release date:2013-05-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
7R9L
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BU of 7r9l by Molmil
Crystal structure of HPK1 in complex with compound 2
Descriptor: 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase
Authors:Wu, P, Lehoux, I, Wang, W.
Deposit date:2021-06-29
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.332 Å)
Cite:Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9P
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BU of 7r9p by Molmil
Crystal structure of HPK1 in complex with compound 14
Descriptor: 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION
Authors:Wu, P, Lehoux, I, Wang, W.
Deposit date:2021-06-29
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022

 

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