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2BGE
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BU of 2bge by Molmil
Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors
Descriptor: 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1
Authors:Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BGD
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BU of 2bgd by Molmil
Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors
Descriptor: 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ...
Authors:Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
7LTX
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BU of 7ltx by Molmil
EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor
Descriptor: (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Beyett, T.S, Eck, M.J.
Deposit date:2021-02-20
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC.
Bioorg.Med.Chem.Lett., 68, 2022
6DUK
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BU of 6duk by Molmil
EGFR with an allosteric inhibitor
Descriptor: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Park, E, Eck, M.J.
Deposit date:2018-06-21
Release date:2019-06-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Single and Dual Targeting of Mutant EGFR with an Allosteric Inhibitor.
Cancer Discov, 9, 2019
5V9L
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BU of 5v9l by Molmil
KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Westover, K, Lu, J.
Deposit date:2017-03-23
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.981 Å)
Cite:Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
5V9O
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BU of 5v9o by Molmil
KRAS G12C inhibitor
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Westover, K, Lu, J.
Deposit date:2017-03-23
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
6P1L
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BU of 6p1l by Molmil
Crystal structure of EGFR in complex with EAI045
Descriptor: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Heppner, D.E, Eck, M.J.
Deposit date:2019-05-20
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6P1D
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BU of 6p1d by Molmil
Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor
Descriptor: 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Heppner, D.E, Eck, M.J.
Deposit date:2019-05-19
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6P8Q
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BU of 6p8q by Molmil
EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor.
Descriptor: 1,2-ETHANEDIOL, 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ADENOSINE MONOPHOSPHATE, ...
Authors:Yun, C.H, Heppner, D.E, Eck, M.J.
Deposit date:2019-06-07
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
7JXQ
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BU of 7jxq by Molmil
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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