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4RJ3
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BU of 4rj3 by Molmil
CDK2 with EGFR inhibitor compound 8
分子名称: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, ACETATE ION, Cyclin-dependent kinase 2
著者Eigenbrot, C, Yin, J.
登録日2014-10-08
公開日2014-11-26
最終更新日2015-01-14
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4AWP
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BU of 4awp by Molmil
Complex of HSP90 ATPase domain with tropane derived inhibitors
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
著者Lougheed, J.C, Stout, T.J.
登録日2012-06-05
公開日2012-08-29
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
4AWO
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BU of 4awo by Molmil
Complex of HSP90 ATPase domain with tropane derived inhibitors
分子名称: 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Lougheed, J.C, Stout, T.J.
登録日2012-06-05
公開日2012-08-29
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
4AWQ
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Complex of HSP90 ATPase domain with tropane derived inhibitors
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide
著者Lougheed, J.C, Stout, T.J.
登録日2012-06-05
公開日2012-08-29
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
4RLS
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BU of 4rls by Molmil
Lactate Dehydrogenase in complex with inhibitor compound 47
分子名称: (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one, (2S)-2-HYDROXYPROPANOIC ACID, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
著者Eigenbrot, C, Ultsch, M.H.
登録日2014-10-17
公開日2014-11-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Identification of 3,6-disubstituted dihydropyrones as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
5HCY
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BU of 5hcy by Molmil
EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13
分子名称: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2016-01-04
公開日2016-09-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
5HCX
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BU of 5hcx by Molmil
EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7
分子名称: Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
著者Eigenbrot, C, Yu, C.
登録日2016-01-04
公開日2016-09-07
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 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
分子名称: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5HCZ
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BU of 5hcz by Molmil
EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21
分子名称: 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2016-01-04
公開日2016-09-07
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
5CAL
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BU of 5cal by Molmil
EGFR kinase domain mutant "TMLR" with compound 24
分子名称: 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5C8N
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EGFR kinase domain mutant "TMLR" with compound 23
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-06-25
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.401 Å)
主引用文献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
分子名称: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-06-25
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献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
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
分子名称: (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
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献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
分子名称: (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
著者Eigenbrot, C, Yu, C.
登録日2015-06-30
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献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
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-06-25
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAU
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EGFR kinase domain mutant "TMLR" with compound 41b
分子名称: (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
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAQ
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EGFR kinase domain mutant "TMLR" with compound 33
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
分子名称: (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
著者Eigenbrot, C, Yu, C.
登録日2015-06-29
公開日2015-10-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5EM7
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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
分子名称: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献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
分子名称: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EDR
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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
分子名称: 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
著者Eigenbrot, C, Yu, C.
登録日2015-10-21
公開日2015-12-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
5EDP
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EGFR kinase (T790M/L858R) apo
分子名称: Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-10-21
公開日2015-12-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献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

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