4FOB
 
 | | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1 | | Descriptor: | ALK tyrosine kinase receptor, N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide | | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | | Deposit date: | 2012-06-20 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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4GT5
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4GU6
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide | | Descriptor: | Focal adhesion kinase 1, N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide | | Authors: | Musil, D, Heinrich, T. | | Deposit date: | 2012-08-29 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
J.Med.Chem., 56, 2013
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4GU9
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4HCU
 | | Crystal structure of ITK in complext with compound 40 | | Descriptor: | 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Han, S, Caspers, N. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-14 | | Last modified: | 2024-03-06 | | 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
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4H58
 | | BRAF in complex with compound 3 | | Descriptor: | CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf | | Authors: | Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B. | | Deposit date: | 2012-09-18 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
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4I22
 | | Structure of the monomeric (V948R)gefitinib/erlotinib resistant double mutant (L858R+T790M) EGFR kinase domain co-crystallized with gefitinib | | Descriptor: | Epidermal growth factor receptor, Gefitinib, SULFATE ION | | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | | Deposit date: | 2012-11-21 | | Release date: | 2013-01-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.
Structure, 21, 2013
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4ITJ
 | | Crystal structure of RIP1 kinase in complex with necrostatin-4 | | Descriptor: | IODIDE ION, N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Xie, T, Peng, W, Liu, Y, Yan, C, Shi, Y. | | Deposit date: | 2013-01-18 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of RIP1 Inhibition by Necrostatins.
Structure, 21, 2013
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4ITI
 | | Crystal structure of RIP1 kinase in complex with necrostatin-3 analog | | Descriptor: | 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Xie, T, Peng, W, Liu, Y, Yan, C, Shi, Y. | | Deposit date: | 2013-01-18 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structural Basis of RIP1 Inhibition by Necrostatins.
Structure, 21, 2013
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4IVD
 | | JAK1 kinase (JH1 domain) in complex with compound 34 | | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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4I1Z
 | | Crystal structure of the monomeric (V948R) form of the gefitinib/erlotinib resistant EGFR kinase domain L858R+T790M | | Descriptor: | Epidermal growth factor receptor | | Authors: | Gajiwala, K.S, Feng, J, Ferre, R, Ryan, K, Brodsky, O, Stewart, A. | | Deposit date: | 2012-11-21 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.
Structure, 21, 2013
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4I4F
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. | | Descriptor: | Focal adhesion kinase 1, ISOPROPYL ALCOHOL, N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2012-11-27 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
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4GMY
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4GT4
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4GVJ
 | | Tyk2 (JH1) in complex with adenosine di-phosphate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | | Deposit date: | 2012-08-30 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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4GS6
 | | Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol | | Descriptor: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, 1,2-ETHANEDIOL, Tak1-Tab1 fusion protein | | Authors: | Larsen, N.A, Ferguson, A.D, Wu, J. | | Deposit date: | 2012-08-27 | | Release date: | 2013-01-23 | | Last modified: | 2017-08-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism and In Vitro Pharmacology of TAK1 Inhibition by (5Z)-7-Oxozeaenol.
Acs Chem.Biol., 8, 2013
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4H1J
 | | Crystal structure of PYK2 with the pyrazole 13a | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea, Protein-tyrosine kinase 2-beta | | Authors: | Han, S. | | Deposit date: | 2012-09-10 | | Release date: | 2012-11-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4ITH
 | | Crystal structure of RIP1 kinase in complex with necrostatin-1 analog | | Descriptor: | (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1, ... | | Authors: | Xie, T, Peng, W, Liu, Y, Yan, C, Shi, Y. | | Deposit date: | 2013-01-18 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Basis of RIP1 Inhibition by Necrostatins.
Structure, 21, 2013
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4IVA
 | | JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | | Descriptor: | Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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4H1M
 | | Crystal structure of PYK2 with the indole 10c | | Descriptor: | 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta | | Authors: | Han, S. | | Deposit date: | 2012-09-10 | | Release date: | 2012-11-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4HCV
 | | Crystal structure of ITK in complex with compound 53 | | Descriptor: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Han, S, Caspers, N. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-14 | | Last modified: | 2024-03-06 | | 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
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4HGE
 | | JAK2 kinase (JH1 domain) in complex with compound 8 | | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
J.Med.Chem., 55, 2012
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4IWD
 | | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog | | Descriptor: | 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide, Hepatocyte growth factor receptor | | Authors: | Soisson, S.M, Northrup, A, Rickert, K, Patel, S, Allison, T. | | Deposit date: | 2013-01-23 | | Release date: | 2013-12-11 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met.
J.Med.Chem., 56, 2013
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4J99
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4IBM
 | | Crystal structure of insulin receptor kinase domain in complex with an inhibitor Irfin-1 | | Descriptor: | 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one, Insulin receptor | | Authors: | Wu, J, Anastassiadis, T, Duong-Ly, K.C, Peterson, J.R. | | Deposit date: | 2012-12-08 | | Release date: | 2013-08-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A highly selective dual insulin receptor (IR)/insulin-like growth factor 1 receptor (IGF-1R) inhibitor derived from an extracellular signal-regulated kinase (ERK) inhibitor.
J.Biol.Chem., 288, 2013
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