7JWV
 
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWW
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWS
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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5L2N
 | | Structure of ALDH1A1 in complex with BUC25 | | Descriptor: | 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2016-08-02 | | Release date: | 2017-03-08 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
J. Med. Chem., 60, 2017
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5L2M
 | | Structure of ALDH1A1 in complex with BUC11 | | Descriptor: | 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2016-08-02 | | Release date: | 2017-03-08 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
J. Med. Chem., 60, 2017
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4WJ9
 | | Structure of Human apo ALDH1A1 | | Descriptor: | CHLORIDE ION, Retinal dehydrogenase 1, YTTERBIUM (III) ION | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-09-29 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of a high-throughput in vitro assay to identify selective inhibitors for human ALDH1A1.
Chem.Biol.Interact., 234, 2015
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8T0T
 | | Structure of Compound 4 bound to human ALDH1A1 | | Descriptor: | 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ... | | Authors: | Hurley, T.D. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
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4WP7
 | | Structure of human ALDH1A1 with inhibitor CM026 | | Descriptor: | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-10-17 | | Release date: | 2015-02-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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7JWT
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7UM9
 | | Human ALDH1A1 with bound compound CM38 | | Descriptor: | (4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Hurley, T.D. | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Novel ALDH1A1 Inhibitor Blocks Platinum-Induced Senescence and Stemness in Ovarian Cancer.
Cancers (Basel), 14, 2022
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4X4L
 | | Structure of human ALDH1A1 with inhibitor CM037 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-12-03 | | Release date: | 2015-02-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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5AC2
 | | human aldehyde dehydrogenase 1A1 with duocarmycin analog | | Descriptor: | 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one, RETINAL DEHYDROGENASE 1, YTTERBIUM (III) ION, ... | | Authors: | Koch, M.F, Harteis, S, Blank, I.D, Pestel, G, Tietze, L.F, Ochsenfeld, C, Schneider, S, Sieber, S.A. | | Deposit date: | 2015-08-11 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Angew.Chem.Int.Ed.Engl., 54, 2015
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8T0N
 | | Structure of Compound 4 bound to human ALDH1A1 | | Descriptor: | 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ... | | Authors: | Hurley, T.D. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
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7JWU
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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4WPN
 | | Structure of human ALDH1A1 with inhibitor CM053 | | Descriptor: | 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-10-20 | | Release date: | 2015-02-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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6DUM
 | | ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2018-06-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.
J.Med.Chem., 61, 2018
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5L2O
 | | Crystal Structure of ALDH1A1 in complex with BUC22 | | Descriptor: | 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2016-08-02 | | Release date: | 2017-03-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
J. Med. Chem., 60, 2017
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4WB9
 | | Human ALDH1A1 complexed with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-09-02 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Development of a high-throughput in vitro assay to identify selective inhibitors for human ALDH1A1.
Chem.Biol.Interact., 234, 2015
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5TEI
 | | Structure of human ALDH1A1 with inhibitor CM039 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2016-09-21 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of human ALDH1A1 with inhibitor CM039
To Be Published
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8ENE
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8D46
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8PVH
 | | Structure of human apo ALDH1A1 determined by cryoEM at 100 keV | | Descriptor: | Aldehyde dehydrogenase 1A1, CHLORIDE ION | | Authors: | McMullan, G, Naydenova, K, Mihaylov, D, Peet, M.J, Wilson, H, Yamashita, K, Dickerson, J.L, Chen, S, Cannone, G, Lee, Y, Hutchings, K.A, Gittins, O, Sobhy, M, Wells, T, El-Gomati, M.M, Dalby, J, Meffert, M, Schulze-Briese, C, Henderson, R, Russo, C.J. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure determination by cryoEM at 100 keV.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8DNO
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8WFQ
 | | The Crystal Structure of RALDH1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Aldehyde dehydrogenase 1A1 | | Authors: | Wang, F, Cheng, W, Lv, Z, Qi, J, Shen, Z. | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The Crystal Structure of RALDH1 from Biortus.
To Be Published
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