6DML
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![BU of 6dml by Molmil](/molmil-images/mine/6dml) | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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8PS0
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![BU of 8ps0 by Molmil](/molmil-images/mine/8ps0) | |
2X8D
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![BU of 2x8d by Molmil](/molmil-images/mine/2x8d) | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | Descriptor: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2010-03-08 | Release date: | 2010-08-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration. Bioorg.Med.Chem., 20, 2010
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2X8E
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![BU of 2x8e by Molmil](/molmil-images/mine/2x8e) | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | Descriptor: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | Deposit date: | 2010-03-09 | Release date: | 2010-08-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration. Bioorg.Med.Chem., 20, 2010
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6SKB
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![BU of 6skb by Molmil](/molmil-images/mine/6skb) | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A | Descriptor: | 4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, ... | Authors: | Thorpe, J.H. | Deposit date: | 2019-08-15 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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6SBJ
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![BU of 6sbj by Molmil](/molmil-images/mine/6sbj) | X-ray structure of mus musculus Fumarylacetoacetate hydrolase domain containing protein 1 (FAHD1) apo-form uuncomplexed | Descriptor: | Acylpyruvase FAHD1, mitochondrial, CHLORIDE ION, ... | Authors: | Rupp, B, Naschberger, A, Weiss, A.K.H. | Deposit date: | 2019-07-21 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structural and functional comparison of fumarylacetoacetate domain containing protein 1 in human and mouse. Biosci.Rep., 40, 2020
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6SBI
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![BU of 6sbi by Molmil](/molmil-images/mine/6sbi) | X-ray structure of murine Fumarylacetoacetate hydrolase domain containing protein 1 (FAHD1) in complex with inhibitor oxalate | Descriptor: | Acylpyruvase FAHD1, mitochondrial, CHLORIDE ION, ... | Authors: | Rupp, B, Naschberger, A, Weiss, A.K.H. | Deposit date: | 2019-07-21 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and functional comparison of fumarylacetoacetate domain containing protein 1 in human and mouse. Biosci.Rep., 40, 2020
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6SKD
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![BU of 6skd by Molmil](/molmil-images/mine/6skd) | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A | Descriptor: | 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide, GLYCEROL, Kallikrein-6, ... | Authors: | Thorpe, J.H. | Deposit date: | 2019-08-15 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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6SKC
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![BU of 6skc by Molmil](/molmil-images/mine/6skc) | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A | Descriptor: | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide, BENZAMIDINE, GLYCEROL, ... | Authors: | Thorpe, J.H. | Deposit date: | 2019-08-15 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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2YEX
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![BU of 2yex by Molmil](/molmil-images/mine/2yex) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | Deposit date: | 2011-03-31 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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