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DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE
分子名称:	2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
著者	Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Zhonghua, P, Lubben, T, Trevillyan, J.M, Stashko, M, Ballaron, S.J, Liang, H.
登録日	2003-07-09
公開日	2003-09-16
最終更新日	2023-08-16
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors. Bioorg.Med.Chem.Lett., 13, 2003

4ZBF

Mcl-1 complexed with small molecules
分子名称:	(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide, Induced myeloid leukemia cell differentiation protein Mcl-1
著者	Zhao, B.
登録日	2015-04-14
公開日	2015-04-29
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design. J.Med.Chem., 58, 2015

4ZBI

Mcl-1 complexed with small molecules
分子名称:	1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者	Zhao, B.
登録日	2015-04-14
公開日	2015-04-29
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design. J.Med.Chem., 58, 2015

7M3Z

Structure of TIM-3 in complex with N-(4-(8-chloro-2-mehtyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)methanesulfonamdide (compound 35)
分子名称:	CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
著者	Rietz, T.A.
登録日	2021-03-19
公開日	2021-10-13
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.4 Å)
主引用文献	Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021

7M3Y

Structure of TIM-3 in complex with 8-chloro-2-methyl-9-(3-mehtylpyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one (compound 22)
分子名称:	(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one, CALCIUM ION, Hepatitis A virus cellular receptor 2
著者	Rietz, T.A.
登録日	2021-03-19
公開日	2021-10-13
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.69 Å)
主引用文献	Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021

7M41

Structure of TIM-3 in complex with N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]traizolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-1H-imidazole-2-sulfonamide (compound 38)
分子名称:	CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
著者	Rietz, T.A.
登録日	2021-03-19
公開日	2021-10-13
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.79 Å)
主引用文献	Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021

1FV9

Crystal structure of human microurokinase in complex with 2-amino-5-hydroxy-benzimidazole
分子名称:	2-AMINO-5-HYDROXY-BENZIMIDAZOLE, SULFATE ION, UROKINASE
著者	Nienaber, V.
登録日	2000-09-19
公開日	2000-10-18
最終更新日	2018-01-31
実験手法	X-RAY DIFFRACTION (3 Å)
主引用文献	Identification of novel inhibitors of urokinase via NMR-based screening. J.Med.Chem., 43, 2000

4HW2

Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
分子名称:	1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ...
著者	Zhao, B.
登録日	2012-11-07
公開日	2013-01-09
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (2.8 Å)
主引用文献	Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013

4HW3

Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
分子名称:	3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者	Zhao, B.
登録日	2012-11-07
公開日	2013-01-09
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013

4HW4

Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
分子名称:	Induced myeloid leukemia cell differentiation protein Mcl-1, Mcl-1 BH3 peptide
著者	Friberg, A, Zhao, B.
登録日	2012-11-07
公開日	2013-01-09
最終更新日	2013-03-06
実験手法	X-RAY DIFFRACTION (1.53 Å)
主引用文献	Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013

6NE5

Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer
分子名称:	3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者	Zhao, B.
登録日	2018-12-17
公開日	2019-04-17
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer. J.Med.Chem., 62, 2019

6V7O

Structural Elucidation of Peptide Binding to KLHL-12, a Substrate Specific Adapter Protein in a Cul3-Ring E3 Ligase Complex
分子名称:	Dvl3-peptide, Kelch-like protein 12
著者	Zhao, B.
登録日	2019-12-09
公開日	2020-02-19
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2.9 Å)
主引用文献	Structural Elucidation of Peptide Binding to KLHL-12, a Substrate Specific Adapter Protein in a Cul3-Ring E3 Ligase Complex. Biochemistry, 59, 2020

6UOZ

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
分子名称:	5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide, WD repeat domain 5
著者	Zhao, B.
登録日	2019-10-16
公開日	2020-04-15
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.532 Å)
主引用文献	Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020

6U80

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者	Zhao, B, Wang, F.
登録日	2019-09-04
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.55 Å)
主引用文献	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

6UCS

Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
分子名称:	2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium, WD repeat-containing protein 5
著者	Zhao, B.
登録日	2019-09-17
公開日	2020-01-01
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core. J.Med.Chem., 63, 2020

6UIK

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
分子名称:	5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domanin 5
著者	Zhao, B.
登録日	2019-10-01
公開日	2020-04-15
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020

6UIF

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
分子名称:	4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide, WD repeat domain 5
著者	Zhao, B.
登録日	2019-09-30
公開日	2020-04-15
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.603 Å)
主引用文献	Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020

6U5Y

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide, WD repeat-containing protein 5
著者	Zhao, B, Wang, F.
登録日	2019-08-28
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.532 Å)
主引用文献	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

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide, WD repeat-containing protein 5
著者	Zhao, B, Wang, F.
登録日	2019-08-28
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	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

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者	Zhao, B, Wang, F.
登録日	2019-08-30
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.2 Å)
主引用文献	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

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid, WD repeat-containing protein 5
著者	Zhao, B, Wang, F.
登録日	2019-09-04
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.261 Å)
主引用文献	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

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者	Zhao, B, Wang, F.
登録日	2019-09-05
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	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

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称:	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
著者	Zhao, B, Wang, F.
登録日	2019-09-05
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.57 Å)
主引用文献	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

6UJ4

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
分子名称:	5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domain 5
著者	Zhao, B.
登録日	2019-10-02
公開日	2020-04-15
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.53 Å)
主引用文献	Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem., 63, 2020

6UJL

Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction
分子名称:	6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol, WD repeat-containing protein 5
著者	Phan, J.
登録日	2019-10-03
公開日	2020-04-15
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.599 Å)
主引用文献	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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