4Y2X
 
 | | Structure of soluble epoxide hydrolase in complex with 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol | | Descriptor: | 2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2015-02-10 | | Release date: | 2015-05-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of N-ethylmethylamine as a novel scaffold for inhibitors of soluble epoxide hydrolase by crystallographic fragment screening
Bioorg.Med.Chem., 23, 2015
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4PUZ
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4Y2R
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5J8Z
 | | Human carbonic anhydrase II in complex with ligand | | Descriptor: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2016-04-08 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.
Bioorg.Med.Chem., 24, 2016
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6VUB
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6VUF
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4Y2Y
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6VUC
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3CY2
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II | | Descriptor: | (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-04-25 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
J.Med.Chem., 55, 2012
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4Y2U
 | | Structure of soluble epoxide hydrolase in complex with tert-butyl 1,2,3,4-tetrahydroquinolin-3-ylcarbamate | | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2015-02-10 | | Release date: | 2015-05-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Identification of N-ethylmethylamine as a novel scaffold for inhibitors of soluble epoxide hydrolase by crystallographic fragment screening
Bioorg.Med.Chem., 23, 2015
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3ZQT
 | | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | | Descriptor: | 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL, ANDROGEN RECEPTOR, SULFATE ION, ... | | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | | Deposit date: | 2011-06-10 | | Release date: | 2011-12-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
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4Y2J
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4Y2P
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3D4L
 | | Human dipeptidyl peptidase IV/CD26 in complex with a novel inhibitor | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2008-05-14 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design.
Bioorg.Med.Chem.Lett., 18, 2008
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4Y2T
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4Y2V
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4Y2S
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4PV0
 | | Crystal structure of spleen tyrosine kinase (Syk) in complex with an imidazopyrazine inhibitor | | Descriptor: | 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid, CHLORIDE ION, Tyrosine-protein kinase SYK | | Authors: | Lansdon, E.B, Mitchell, S.A. | | Deposit date: | 2014-03-14 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase.
J.Med.Chem., 57, 2014
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6VUJ
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | | Descriptor: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | | Authors: | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | | Deposit date: | 2020-02-15 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
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4RX7
 | | SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor | | Descriptor: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Lee, C.C. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and profiling of a selective and efficacious syk inhibitor.
J.Med.Chem., 58, 2015
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6YVJ
 | | EED in complex with a triazolopyrimidine | | Descriptor: | GLYCEROL, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2020-04-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Bioorg.Med.Chem.Lett., 39, 2021
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4RX9
 | | SYK Catalytic Domain Complexed with a Potent Pyrimidine Inhibitor | | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, GLYCEROL, Tyrosine-protein kinase SYK | | Authors: | Lee, C.C. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery and profiling of a selective and efficacious syk inhibitor.
J.Med.Chem., 58, 2015
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6YVI
 | | EED in complex with a cyano-benzofuran | | Descriptor: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile, CALCIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2020-04-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Bioorg.Med.Chem.Lett., 39, 2021
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6K05
 | | Crystal structure of BRD2(BD1)with ligand BY27 bound | | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2 | | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | | Deposit date: | 2019-05-05 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
Eur.J.Med.Chem., 182, 2019
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2OK1
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