7N9G
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![BU of 7n9g by Molmil](/molmil-images/mine/7n9g) | Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, PHOSPHATE ION, ... | Authors: | Miller, D.J, Xie, T. | Deposit date: | 2021-06-17 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Imatinib can act as an Allosteric Activator of Abl Kinase. J.Mol.Biol., 434, 2022
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7N4S
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![BU of 7n4s by Molmil](/molmil-images/mine/7n4s) | Bruton's tyrosine kinase in complex with compound 65 | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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7N4R
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![BU of 7n4r by Molmil](/molmil-images/mine/7n4r) | Bruton's tyrosine kinase in complex with compound 21 | Descriptor: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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7N4Q
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![BU of 7n4q by Molmil](/molmil-images/mine/7n4q) | Bruton's tyrosine kinase in complex with compound 45 | Descriptor: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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3I81
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![BU of 3i81 by Molmil](/molmil-images/mine/3i81) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide] | Descriptor: | 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide, Insulin-like growth factor 1 receptor | Authors: | Sack, J.S. | Deposit date: | 2009-07-09 | Release date: | 2009-12-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development. J.Med.Chem., 52, 2009
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8FV4
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![BU of 8fv4 by Molmil](/molmil-images/mine/8fv4) | EGFR(T790M/V948R) in complex with compound 2 (LN5993) | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide, ... | Authors: | Ogboo, B.C, Beyett, T.S, Eck, M.J, Heppner, D.E. | Deposit date: | 2023-01-18 | Release date: | 2024-01-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors. Commun Chem, 7, 2024
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7T1T
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![BU of 7t1t by Molmil](/molmil-images/mine/7t1t) | JAK2 JH2 IN COMPLEX WITH JAK292 | Descriptor: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2021-12-02 | Release date: | 2022-05-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies Acs Med.Chem.Lett., 13, 2022
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8FV3
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![BU of 8fv3 by Molmil](/molmil-images/mine/8fv3) | EGFR(T790M/V948R) in complex with compound 1 (LN4503) | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide, ... | Authors: | Ogboo, B.C, Heppner, D.E. | Deposit date: | 2023-01-18 | Release date: | 2024-01-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors. Commun Chem, 7, 2024
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7T0P
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![BU of 7t0p by Molmil](/molmil-images/mine/7t0p) | JAK2 JH2 IN COMPLEX WITH JAK315 | Descriptor: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2021-11-30 | Release date: | 2022-06-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands. J.Med.Chem., 65, 2022
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7NTH
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![BU of 7nth by Molmil](/molmil-images/mine/7nth) | Structure of TAK1 in complex with compound 54 | Descriptor: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7NTI
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![BU of 7nti by Molmil](/molmil-images/mine/7nti) | Structure of TAK1 in complex with compound 22 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | Deposit date: | 2021-03-09 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7T4J
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![BU of 7t4j by Molmil](/molmil-images/mine/7t4j) | Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ... | Authors: | Skene, R.J, Lane, W, Hu, Y. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
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8GVJ
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![BU of 8gvj by Molmil](/molmil-images/mine/8gvj) | Crystal structure of cMET kinase domain bound by D6808 | Descriptor: | (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione, Hepatocyte growth factor receptor | Authors: | Chen, Y.H, Qu, L.Z. | Deposit date: | 2022-09-15 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment. J.Med.Chem., 65, 2022
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3KF4
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7OAM
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![BU of 7oam by Molmil](/molmil-images/mine/7oam) | Kinase domain of MERTK in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | Authors: | Schroeder, M, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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7T4I
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![BU of 7t4i by Molmil](/molmil-images/mine/7t4i) | Crystal Structure of wild type EGFR in complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Skene, R.J, Lane, W. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
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7TEU
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![BU of 7teu by Molmil](/molmil-images/mine/7teu) | Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1 | Descriptor: | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Hubbard, S.R. | Deposit date: | 2022-01-05 | Release date: | 2023-06-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | New scaffolds for type II JAK2 inhibitors overcome the acquired G993A resistance mutation. Cell Chem Biol, 30, 2023
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3KCK
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![BU of 3kck by Molmil](/molmil-images/mine/3kck) | A Novel Chemotype of Kinase Inhibitors | Descriptor: | 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Zuccola, H.J, Wang, T, Ledeboer, M.W. | Deposit date: | 2009-10-21 | Release date: | 2009-11-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A novel chemotype of kinase inhibitors: Discovery of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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8FF0
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![BU of 8ff0 by Molmil](/molmil-images/mine/8ff0) | |
3KFA
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3K54
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![BU of 3k54 by Molmil](/molmil-images/mine/3k54) | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. | Descriptor: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK | Authors: | Marcotte, D.J, Liu, Y.-T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B.T, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F. | Deposit date: | 2009-10-06 | Release date: | 2010-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci., 19, 2010
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3JY9
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![BU of 3jy9 by Molmil](/molmil-images/mine/3jy9) | Janus Kinase 2 Inhibitors | Descriptor: | (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one, SODIUM ION, Tyrosine-protein kinase JAK2 | Authors: | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | Deposit date: | 2009-09-21 | Release date: | 2009-12-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole. J.Med.Chem., 52, 2009
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7TVD
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![BU of 7tvd by Molmil](/molmil-images/mine/7tvd) | |
8G6Z
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![BU of 8g6z by Molmil](/molmil-images/mine/8g6z) | JAK2 crystal structure in complex with Compound 13 | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | Authors: | Miller, S.T, Ellis, D.A. | Deposit date: | 2023-02-16 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility. J.Med.Chem., 66, 2023
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8G8O
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![BU of 8g8o by Molmil](/molmil-images/mine/8g8o) | The crystal structure of JAK2 in complex with Compound 31 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Tyrosine-protein kinase JAK2, ... | Authors: | Miller, S.T, Ellis, D.A. | Deposit date: | 2023-02-18 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility. J.Med.Chem., 66, 2023
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