7MN6
 
 | | Structure of the HER2 S310F/HER3/NRG1b Heterodimer Extracellular Domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 6 of Pro-neuregulin-1, ... | | Authors: | Diwanji, D, Trenker, R, Verba, K.A, Jura, N. | | Deposit date: | 2021-04-30 | | Release date: | 2021-10-27 | | Last modified: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structures of the HER2-HER3-NRG1 beta complex reveal a dynamic dimer interface.
Nature, 600, 2021
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7OXB
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7VKO
 | | Crystal structure of TrkA kinase with repotrectinib | | Descriptor: | Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor | | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | | Deposit date: | 2021-09-30 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
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7VKM
 | | Crystal structure of TrkA (G595R) kinase domain | | Descriptor: | Tyrosine-protein kinase receptor | | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | | Deposit date: | 2021-09-30 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
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7VKN
 | | Crystal structure of TrkA (G595R) kinase with repotrectinib | | Descriptor: | Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor | | Authors: | Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A. | | Deposit date: | 2021-09-30 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
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7D57
 | | C-Src in complex with FIIN-2 | | Descriptor: | N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide, Proto-oncogene tyrosine-protein kinase Src, SULFATE ION | | Authors: | Chen, Y.H, Qu, L.Z. | | Deposit date: | 2020-09-25 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Structural insights into the potency and selectivity of covalent pan-FGFR inhibitors
Commun Chem, 5, 2022
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7DXL
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7R60
 | | BTK in complex with 18A | | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7R61
 | | BTK in complex with 25A | | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7M5Z
 | | Crystal Structure of the MerTK Kinase Domain in Complex with Inhibitor MIPS15692 | | Descriptor: | 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Hermans, S.J, Hancock, N.C, Baell, J.B, Parker, M.W. | | Deposit date: | 2021-03-25 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Development of [ 18 F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease.
Eur.J.Med.Chem., 226, 2021
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7AH3
 | | Kinase domain of cSrc in complex with a pyrazolopyrimidine | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D. | | Deposit date: | 2020-09-24 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Insights into the binding of pyrazolopyrimidines to Src kinase
To Be Published
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7PI4
 | | FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Chung, C. | | Deposit date: | 2021-08-19 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery and Characterisation of Highly Cooperative FAK-Degrading PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7LGS
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7NG7
 | | Src kinase bound to eCF506 trapped in inactive conformation | | Descriptor: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate | | Authors: | Lietha, D, Unciti-Broceta, A. | | Deposit date: | 2021-02-08 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Conformation Selective Mode of Inhibiting SRC Improves Drug Efficacy and Tolerability.
Cancer Res., 81, 2021
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7K1I
 | | EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7K1H
 | | EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7OLS
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7OLV
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7OLX
 | | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7N5X
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-07 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N5Y
 | | Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-07 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N5R
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-06 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N5O
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-06 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7JXW
 | | EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXQ
 | | EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer.
Nat Cancer, 3, 2022
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