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BU of 4npw by Molmil

Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine)
Descriptor:	7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ...
Authors:	Pandit, J, Evdomikov, A, Mansour, M, Simons, S.
Deposit date:	2013-11-22
Release date:	2014-07-16
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014

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BU of 4npv by Molmil

Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine)
Descriptor:	6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ...
Authors:	Pandit, J, Evdomikov, A, Mansour, M, Simons, S.
Deposit date:	2013-11-22
Release date:	2014-07-16
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (2.4 Å)
Cite:	Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014

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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

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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

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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

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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

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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

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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

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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

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BU of 8bjt by Molmil

Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Descriptor:	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ...
Authors:	Musil, D, Liu-Bujalski, L.
Deposit date:	2022-11-06
Release date:	2023-04-26
Last modified:	2024-02-07
Method:	X-RAY DIFFRACTION (2.188 Å)
Cite:	Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression. Acs Med.Chem.Lett., 14, 2023

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BU of 8bju by Molmil

HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Descriptor:	2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one, Wee1-like protein kinase
Authors:	Musil, D, Lan, R.
Deposit date:	2022-11-06
Release date:	2023-05-31
Last modified:	2024-02-07
Method:	X-RAY DIFFRACTION (1.53 Å)
Cite:	Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression. Acs Med.Chem.Lett., 14, 2023

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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

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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

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BU of 6ujh by Molmil

Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction
Descriptor:	(2R)-2-(4-chlorophenyl)-3-oxobutanenitrile, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:	Phan, J, Fesik, S.W.
Deposit date:	2019-10-03
Release date:	2020-04-15
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (1.493 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

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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

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BU of 6ujl by Molmil

Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction
Descriptor:	6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol, WD repeat-containing protein 5
Authors:	Phan, J.
Deposit date:	2019-10-03
Release date:	2020-04-15
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (1.599 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

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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

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BU of 6ujj by Molmil

Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction
Descriptor:	5-[4-(trifluoromethyl)phenyl]-1H-tetrazole, WD repeat-containing protein 5
Authors:	Phan, J.
Deposit date:	2019-10-03
Release date:	2020-04-15
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (1.731 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

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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

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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

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