6MAU
 
 | | Crystal structure of human BRD4(1) in complex with CN210 (compound 19) | | Descriptor: | 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2018-08-28 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.
Bioorg. Med. Chem. Lett., 29, 2019
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5IW0
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6Q0D
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Dranow, D.M, Davies, D.R. | | Deposit date: | 2019-08-01 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6Q13
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2019-08-02 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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5ISL
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5IVB
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5IVC
 | | Linked KDM5A Jmj Domain Bound to the Inhibitor N3 (4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid) | | Descriptor: | 1,2-ETHANEDIOL, 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid, GLYCEROL, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2016-03-20 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.573 Å) | | Cite: | Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
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5IWF
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5IVF
 | | Linked KDM5A Jmj Domain Bound to the Inhibitor N10 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol | | Descriptor: | 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol, Lysine-specific demethylase 5A, MANGANESE (II) ION | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2016-03-20 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.683 Å) | | Cite: | Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
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5IVV
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6BH3
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6BGW
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(4,4-difluoropiperidin-1-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N41) | | Descriptor: | 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.644 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BH4
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48) | | Descriptor: | 1,2-ETHANEDIOL, 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, GLYCEROL, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.047 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BH0
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N51) | | Descriptor: | 2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5A, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.985 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BGU
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(propoxy)methyl)-1H-pyrrolo[3,2-b]pyridine (Compound N9) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BH2
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6BGV
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N40) | | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.592 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BH5
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(3-(piperidin-1-yl)propoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N48) | | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BGY
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound 46) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BGX
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42) | | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.882 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BGZ
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methyl-1H-imidazol-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N47) | | Descriptor: | 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, Lysine-specific demethylase 5A, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.688 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6BH1
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N52) | | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.932 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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8T2J
 | | Structure of the catalytic domain of PPM1D/Wip1 serine/threonine phosphatase | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Kumar, J.P, Kosek, D, Dyda, F. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure and mechanistic studies of the PPM1D serine/threonine phosphatase catalytic domain.
J.Biol.Chem., 300, 2024
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7RCM
 | | Crystal Structure of ADP-bound Galactokinase | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, Galactokinase, ... | | Authors: | Whitby, F.G. | | Deposit date: | 2021-07-07 | | Release date: | 2021-09-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
J.Med.Chem., 64, 2021
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7S49
 | | Crystal Structure of Inhibitor-bound Galactokinase | | Descriptor: | (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one, Galactokinase, PHOSPHATE ION, ... | | Authors: | Whitby, F.G. | | Deposit date: | 2021-09-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
J.Med.Chem., 64, 2021
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