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5OVD
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BU of 5ovd by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form
Descriptor: 1,2-ETHANEDIOL, Son of sevenless homolog 1
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
4BGH
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BU of 4bgh by Molmil
Crystal Structure of CDK2 in complex with pan-CDK Inhibitor
Descriptor: 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE, CYCLIN-DEPENDENT KINASE 2
Authors:Luecking, U, Jautelat, R, Krueger, M, Brumby, T, Lienau, P, Schaefer, M, Briem, H, Schulze, J, Hillisch, A, Reichel, A, Siemeister, G.
Deposit date:2013-03-26
Release date:2013-09-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Lab Oddity Prevails: Discovery of Pan-Cdk Inhibitor (R)- S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-Hydroxy-1-Methylpropyl]Oxy}-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}Phenyl)Sulfoximide (Bay 1000394) for the Treatment of Cancer.
Chemmedchem, 8, 2013
2J9M
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BU of 2j9m by Molmil
Crystal Structure of CDK2 in complex with Macrocyclic Aminopyrimidine
Descriptor: 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE, CELL DIVISION PROTEIN KINASE 2
Authors:Schaefer, M, Luecking, U, Siemeister, G, Briem, H, Krueger, M, Lienau, P, Jautelat, R.
Deposit date:2006-11-13
Release date:2007-11-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Macrocyclic Aminopyrimidines as Multitarget Cdk and Vegf-R Inhibitors with Potent Antiproliferative Activities.
Chemmedchem, 2, 2007
2BHE
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BU of 2bhe by Molmil
HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 5-BROMO-INDIRUBINE
Descriptor: (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE, CELL DIVISION PROTEIN KINASE 2
Authors:Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G.
Deposit date:2005-01-10
Release date:2005-03-09
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors
Chembiochem, 6, 2005
2BHH
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BU of 2bhh by Molmil
HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE
Descriptor: (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE, CELL DIVISION PROTEIN KINASE 2
Authors:Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G.
Deposit date:2005-01-11
Release date:2005-03-09
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors
Chembiochem, 6, 2005
6TNB
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X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41
Descriptor: (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK
Authors:Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6TNC
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BU of 6tnc by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46
Descriptor: CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
Authors:Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6TN9
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X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16
Descriptor: Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
Authors:Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6TND
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BU of 6tnd by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79
Descriptor: BAY 1217389, Dual specificity protein kinase TTK
Authors:Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
5OVG
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BU of 5ovg by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18
Descriptor: 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVH
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BU of 5ovh by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21
Descriptor: 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVI
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BU of 5ovi by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23)
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVF
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BU of 5ovf by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVE
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BU of 5ove by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPN
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BU of 6epn by Molmil
Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2
Descriptor: 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPM
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BU of 6epm by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1
Descriptor: (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPP
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BU of 6epp by Molmil
RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4
Descriptor: GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPL
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BU of 6epl by Molmil
Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C)
Descriptor: GLYCEROL, GTPase KRas, Son of sevenless homolog 1
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPO
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BU of 6epo by Molmil
RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3
Descriptor: 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6F7B
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BU of 6f7b by Molmil
Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032
Descriptor: 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1
Authors:Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K.
Deposit date:2017-12-08
Release date:2018-12-19
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo.
Clin.Cancer Res., 25, 2019
2XJ2
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BU of 2xj2 by Molmil
Protein kinase Pim-1 in complex with small molecule inhibitor
Descriptor: (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1
Authors:Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ0
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Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen
Descriptor: (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1
Authors:Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIZ
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Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen
Descriptor: (E)-PYRIDIN-4-YL-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1
Authors:Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIY
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Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen
Descriptor: 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ1
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Protein kinase Pim-1 in complex with small molecule inibitor
Descriptor: (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1
Authors:Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011

 

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