8DFY
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![BU of 8dfy by Molmil](/molmil-images/mine/8dfy) | Crystal structure of Human BTN2A1 Ectodomain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ... | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | Deposit date: | 2022-06-22 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.552 Å) | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers To Be Published
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8DFW
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![BU of 8dfw by Molmil](/molmil-images/mine/8dfw) | Crystal Structure of Human BTN2A1 in Complex With Vgamma9-Vdelta2 T Cell Receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ... | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | Deposit date: | 2022-06-22 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers To Be Published
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8DFX
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![BU of 8dfx by Molmil](/molmil-images/mine/8dfx) | Crystal structure of Human BTN2A1-BTN3A1 Ectodomain Complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, Butyrophilin subfamily 3 member A1 | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | Deposit date: | 2022-06-22 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (5.55 Å) | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers To Be Published
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5FNI
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![BU of 5fni by Molmil](/molmil-images/mine/5fni) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FNH
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![BU of 5fnh by Molmil](/molmil-images/mine/5fnh) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FLP
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![BU of 5flp by Molmil](/molmil-images/mine/5flp) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FNL
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![BU of 5fnl by Molmil](/molmil-images/mine/5fnl) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FNJ
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![BU of 5fnj by Molmil](/molmil-images/mine/5fnj) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 2-(4-ethoxyphenyl)ethanoic acid, CARBONIC ANHYDRASE 2, CHLORIDE ION, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FLO
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![BU of 5flo by Molmil](/molmil-images/mine/5flo) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FLR
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![BU of 5flr by Molmil](/molmil-images/mine/5flr) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 1.7.6 4-methylpyrimidine-2-sulfonamide, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5U0E
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![BU of 5u0e by Molmil](/molmil-images/mine/5u0e) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5FLS
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![BU of 5fls by Molmil](/molmil-images/mine/5fls) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | (E)-3-(4-chlorophenyl)but-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FNK
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![BU of 5fnk by Molmil](/molmil-images/mine/5fnk) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, ACETIC ACID, CARBONIC ANHYDRASE 2, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5U0G
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![BU of 5u0g by Molmil](/molmil-images/mine/5u0g) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5FNG
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![BU of 5fng by Molmil](/molmil-images/mine/5fng) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5TYA
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![BU of 5tya by Molmil](/molmil-images/mine/5tya) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-phenyl-1,3-thiazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0F
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![BU of 5u0f by Molmil](/molmil-images/mine/5u0f) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TY9
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![BU of 5ty9 by Molmil](/molmil-images/mine/5ty9) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5FNM
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![BU of 5fnm by Molmil](/molmil-images/mine/5fnm) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | (~{E})-3-(4-methoxyphenyl)but-2-enoic acid, CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5FLQ
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![BU of 5flq by Molmil](/molmil-images/mine/5flq) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 2-(4-phenylmethoxyphenyl)ethanoic acid, CARBONIC ANHYDRASE 2, GLYCEROL, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5TY8
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![BU of 5ty8 by Molmil](/molmil-images/mine/5ty8) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0D
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![BU of 5u0d by Molmil](/molmil-images/mine/5u0d) | Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5FLT
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![BU of 5flt by Molmil](/molmil-images/mine/5flt) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 3-phenoxybenzoic acid, GLYCEROL, HUMAN CARBONIC ANHYDRASE 2, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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3ZSX
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![BU of 3zsx by Molmil](/molmil-images/mine/3zsx) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, ACETATE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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4AH9
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![BU of 4ah9 by Molmil](/molmil-images/mine/4ah9) | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE, CHLORIDE ION, ... | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | Deposit date: | 2012-02-06 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
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