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8AFD
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BU of 8afd by Molmil
CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a
Descriptor: (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ...
Authors:Boettcher, J, Kessler, D.
Deposit date:2022-07-16
Release date:2022-11-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.633 Å)
Cite:Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
6U80
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BU of 6u80 by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-09-04
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U5Y
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BU of 6u5y by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-08-28
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.532 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U5M
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BU of 6u5m by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-08-28
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U8B
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BU of 6u8b by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-09-04
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.261 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U6W
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BU of 6u6w by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-08-30
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U8L
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BU of 6u8l by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid, N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-09-05
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U8O
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BU of 6u8o by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-09-05
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6UIK
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BU of 6uik by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domanin 5
Authors:Zhao, B.
Deposit date:2019-10-01
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6UIF
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BU of 6uif by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide, WD repeat domain 5
Authors:Zhao, B.
Deposit date:2019-09-30
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6UOZ
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BU of 6uoz by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide, WD repeat domain 5
Authors:Zhao, B.
Deposit date:2019-10-16
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.532 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6UJ4
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BU of 6uj4 by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domain 5
Authors:Zhao, B.
Deposit date:2019-10-02
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6UHY
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BU of 6uhy by Molmil
WDR5 in complex with Myc site fragment inhibitor
Descriptor: 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid, WDR5
Authors:Wang, F, Fesik, S.W.
Deposit date:2019-09-29
Release date:2020-04-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6UHZ
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BU of 6uhz by Molmil
WDR5 in complex with Myc site fragment inhibitor
Descriptor: 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid, WDR5
Authors:Wang, F, Fesik, S.w.
Deposit date:2019-09-29
Release date:2020-04-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.258 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
9F8D
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BU of 9f8d by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 7i
Descriptor: 1,2-ETHANEDIOL, 6-[4-(5-chloranyl-1~{H}-indol-3-yl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one, Monoglyceride lipase
Authors:Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J.
Deposit date:2024-05-06
Release date:2025-01-22
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024
9F8B
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BU of 9f8b by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 7n
Descriptor: (4~{a}~{R},8~{a}~{S})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase, ...
Authors:Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J.
Deposit date:2024-05-06
Release date:2025-01-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024
9F8A
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BU of 9f8a by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 7a
Descriptor: 6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one, Monoglyceride lipase, SODIUM ION
Authors:Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J.
Deposit date:2024-05-06
Release date:2025-01-22
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024
9F8C
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BU of 9f8c by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 7m
Descriptor: (4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase, ...
Authors:Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J.
Deposit date:2024-05-06
Release date:2025-01-22
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024

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