5CAU
 
 | | 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
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5CAQ
 | | 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
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5CAL
 | | EGFR kinase domain mutant "TMLR" with compound 24 | | Descriptor: | 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 | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAS
 | | 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
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5EM8
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5EM6
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5EM5
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5EM7
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5HCY
 | | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | | Descriptor: | 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 | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HCX
 | | EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7 | | Descriptor: | 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 | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HCZ
 | | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | | Descriptor: | 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 | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-04 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5EDR
 | | 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
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5EDP
 | | 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
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5EDQ
 | | 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
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4QYH
 | | CHK1 kinase domain in complex with diazacarbazole GNE-783 | | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Wiesmann, C, Wu, P. | | Deposit date: | 2014-07-24 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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4R69
 | | Lactate Dehydrogenase in complex with inhibitor compound 13 | | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-08-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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4R68
 | | Lactate Dehydrogenase in complex with inhibitor compound 31 | | Descriptor: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-08-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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4QYE
 | | CHK1 kinase domain in complex with diarylpyrazine compound 1 | | Descriptor: | 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid, Serine/threonine-protein kinase Chk1 | | Authors: | Appleton, B, Wu, P. | | Deposit date: | 2014-07-24 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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4RJ6
 | | EGFR kinase (T790M/L858R) with inhibitor compound 4 | | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ4
 | | EGFR kinase (T790M/L858R) with inhibitor compound 6 | | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ5
 | | EGFR kinase (T790M/L858R) with inhibitor compound 5 | | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ8
 | | EGFR kinase (T790M/L858R) with inhibitor compound 8 | | Descriptor: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ7
 | | EGFR kinase (T790M/L858R) with inhibitor compound 1 | | Descriptor: | 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4RJ3
 | | CDK2 with EGFR inhibitor compound 8 | | Descriptor: | 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 | | Authors: | Eigenbrot, C, Yin, J. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-26 | | Last modified: | 2015-01-14 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
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4QO8
 | | Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | | Descriptor: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-06-19 | | Release date: | 2014-07-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
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