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5C8N
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BU of 5c8n by Molmil
EGFR kinase domain mutant "TMLR" with compound 23
Descriptor: Epidermal growth factor receptor, N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-25
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAP
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BU of 5cap by Molmil
EGFR kinase domain mutant "TMLR" with compound 30
Descriptor: 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5C8K
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BU of 5c8k by Molmil
EGFR kinase domain mutant "TMLR" with compound 1
Descriptor: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-25
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAO
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BU of 5cao by Molmil
EGFR kinase domain mutant "TMLR" with compound 29
Descriptor: Epidermal growth factor receptor, N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAN
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BU of 5can by Molmil
EGFR kinase domain mutant "TMLR" with compound 27
Descriptor: (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAV
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BU of 5cav by Molmil
EGFR kinase domain with compound 41a
Descriptor: (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-30
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5C8M
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BU of 5c8m by Molmil
EGFR kinase domain mutant "TMLR" with compound 17
Descriptor: 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-25
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAU
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BU of 5cau by Molmil
EGFR kinase domain mutant "TMLR" with compound 41b
Descriptor: (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAQ
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BU of 5caq by Molmil
EGFR kinase domain mutant "TMLR" with compound 33
Descriptor: Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAS
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BU of 5cas by Molmil
EGFR kinase domain mutant "TMLR" with compound 41a
Descriptor: (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5EDP
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BU of 5edp by Molmil
EGFR kinase (T790M/L858R) apo
Descriptor: Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-10-21
Release date:2015-12-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
5EDQ
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BU of 5edq by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 15: ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
Descriptor: Epidermal growth factor receptor, ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-10-21
Release date:2015-12-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
5EM7
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BU of 5em7 by Molmil
EGFR kinase domain mutant "TMLR" with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Descriptor: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-11-05
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EM8
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BU of 5em8 by Molmil
EGFR kinase domain with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Descriptor: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-11-05
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EM6
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BU of 5em6 by Molmil
EGFR kinase domain mutant "TMLR" with pyridone compound 19: 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Descriptor: 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-11-05
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EDR
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BU of 5edr by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 27: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
Descriptor: Epidermal growth factor receptor, ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-10-21
Release date:2015-12-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
5EM5
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BU of 5em5 by Molmil
EGFR kinase domain mutant "TMLR" with pyridone compound 2: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Descriptor: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-11-05
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
3R7Q
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BU of 3r7q by Molmil
Structure-based design of thienobenzoxepin inhibitors of PI3- kinase
Descriptor: N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2011-03-22
Release date:2011-08-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
3R7R
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BU of 3r7r by Molmil
Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase
Descriptor: 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2011-03-22
Release date:2011-08-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
3NZU
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BU of 3nzu by Molmil
Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase
Descriptor: 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2010-07-16
Release date:2010-12-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 20, 2010
3NZS
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BU of 3nzs by Molmil
Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase
Descriptor: 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2010-07-16
Release date:2010-12-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 20, 2010
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