6BAG
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![BU of 6bag by Molmil](/molmil-images/mine/6bag) | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-12 | Release date: | 2018-10-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BB0
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![BU of 6bb0 by Molmil](/molmil-images/mine/6bb0) | |
6BAZ
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![BU of 6baz by Molmil](/molmil-images/mine/6baz) | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BAD
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![BU of 6bad by Molmil](/molmil-images/mine/6bad) | |
6BAX
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![BU of 6bax by Molmil](/molmil-images/mine/6bax) | |
5HCZ
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![BU of 5hcz by Molmil](/molmil-images/mine/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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5HI2
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![BU of 5hi2 by Molmil](/molmil-images/mine/5hi2) | BRAF Kinase domain b3aC loop deletion mutant in complex with sorafenib | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Serine/threonine-protein kinase B-raf | Authors: | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.512 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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5HIB
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![BU of 5hib by Molmil](/molmil-images/mine/5hib) | EGFR kinase domain mutant "TMLR" with a pyrazolopyrimidine inhibitor | Descriptor: | Epidermal growth factor receptor, N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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5HCX
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![BU of 5hcx by Molmil](/molmil-images/mine/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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5HIE
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![BU of 5hie by Molmil](/molmil-images/mine/5hie) | BRAF Kinase domain b3aC loop deletion mutant in complex with dabrafenib | Descriptor: | Dabrafenib, Serine/threonine-protein kinase B-raf | Authors: | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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5HIC
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![BU of 5hic by Molmil](/molmil-images/mine/5hic) | EGFR kinase domain mutant "TMLR" with a imidazopyridinyl-aminopyrimidine inhibitor | Descriptor: | Epidermal growth factor receptor, N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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5HCY
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![BU of 5hcy by Molmil](/molmil-images/mine/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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5HID
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![BU of 5hid by Molmil](/molmil-images/mine/5hid) | BRAF Kinase domain b3aC loop deletion mutant in complex with AZ628 | Descriptor: | 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase B-raf | Authors: | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell, 29, 2016
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5IXY
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![BU of 5ixy by Molmil](/molmil-images/mine/5ixy) | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Chen, Z, Eigenbrot, C. | Deposit date: | 2016-03-23 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice. Acs Med.Chem.Lett., 7, 2016
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5IXS
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![BU of 5ixs by Molmil](/molmil-images/mine/5ixs) | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | Descriptor: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2016-03-23 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice. Acs Med.Chem.Lett., 7, 2016
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4R68
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![BU of 4r68 by Molmil](/molmil-images/mine/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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4QYH
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![BU of 4qyh by Molmil](/molmil-images/mine/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
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![BU of 4r69 by Molmil](/molmil-images/mine/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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4QYG
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![BU of 4qyg by Molmil](/molmil-images/mine/4qyg) | CHK1 kinase domain in complex with diazacarbazole compound 14 | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid, 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 (1.75 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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4QO7
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![BU of 4qo7 by Molmil](/molmil-images/mine/4qo7) | |
4QYE
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![BU of 4qye by Molmil](/molmil-images/mine/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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4QYF
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![BU of 4qyf by Molmil](/molmil-images/mine/4qyf) | CHK1 kinase domain in complex with aminopyrazine compound 13 | Descriptor: | 4-[3-amino-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 (2.15 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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4QO8
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![BU of 4qo8 by Molmil](/molmil-images/mine/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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4RVK
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![BU of 4rvk by Molmil](/molmil-images/mine/4rvk) | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | Descriptor: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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5CAP
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![BU of 5cap by Molmil](/molmil-images/mine/5cap) | 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
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