7SI1
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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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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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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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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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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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8FLL
| Crystal structure of BTK kinase domain in complex with pirtobrutinib | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ... | Authors: | Cedervall, E.P, Morales, T.H, Allerston, C.K. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor. Blood, 142, 2023
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8FLG
| Bruton's tyrosine kinase in complex with an orthosteric inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FLN
| Crystal structure of BTK C481S kinase domain in complex with pirtobrutinib | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ... | Authors: | Cedervall, E.P, Morales, T.H, Allerston, C.K. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.334 Å) | Cite: | Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor. Blood, 142, 2023
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8FLH
| Bruton's tyrosine kinase in complex with an orthosteric inhibitor | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FLV
| Bruton's tyrosine kinase in complex with compound 34 | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2022-12-22 | Release date: | 2023-04-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FF0
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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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8G8X
| X-ray co-crystal structure of compound 27 in with complex JAK2 | Descriptor: | 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol, Tyrosine-protein kinase JAK2 | Authors: | Miller, S.T, Ellis, D.A. | Deposit date: | 2023-02-20 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.97 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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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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8G63
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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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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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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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8GW3
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8GC8
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8GC7
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8GB4
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8H7F
| The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA | Descriptor: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea, Tyrosine-protein kinase ABL1 | Authors: | Zhu, C.J, Zhang, Z.M. | Deposit date: | 2022-10-20 | Release date: | 2023-03-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45013428 Å) | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases. J.Am.Chem.Soc., 2023
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8H7H
| The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA | Descriptor: | 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide, Tyrosine-protein kinase ABL1 | Authors: | Zhu, C.J, Zhang, Z.M. | Deposit date: | 2022-10-20 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.27789712 Å) | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases. J.Am.Chem.Soc., 2023
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