5AQK
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![BU of 5aqk by Molmil](/molmil-images/mine/5aqk) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5AP4
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![BU of 5ap4 by Molmil](/molmil-images/mine/5ap4) | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, ... | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | Deposit date: | 2015-09-14 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res., 75, 2015
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5AQQ
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![BU of 5aqq by Molmil](/molmil-images/mine/5aqq) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 7-methylquinazolin-4-amine, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5AQR
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![BU of 5aqr by Molmil](/molmil-images/mine/5aqr) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-methoxyquinazolin-4-amine, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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5AP2
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![BU of 5ap2 by Molmil](/molmil-images/mine/5ap2) | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | Deposit date: | 2015-09-14 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res., 75, 2015
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5E3K
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![BU of 5e3k by Molmil](/molmil-images/mine/5e3k) | Crystal structure of the ornithine aminotransferase from Toxoplasma gondii ME49 in a complex with (S)-4-amino-5-fluoropentanoic acid | Descriptor: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid, Aminotransferase, CARBONATE ION, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-10-02 | Release date: | 2016-10-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of the ornithine aminotransferase from Toxoplasma gondii ME49 in a complex with (S)-4-amino-5-fluoropentanoic acid To Be Published
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5E5I
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![BU of 5e5i by Molmil](/molmil-images/mine/5e5i) | Structure of the ornithine aminotransferase from Toxoplasma gondii in complex with inactivator | Descriptor: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid, 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-10-08 | Release date: | 2016-10-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the ornithine aminotransferase from Toxoplasma gondii in complex with inactivator. To Be Published
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4CVA
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![BU of 4cva by Molmil](/molmil-images/mine/4cva) | MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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2J7N
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![BU of 2j7n by Molmil](/molmil-images/mine/2j7n) | Structure of the RNAi polymerase from Neurospora crassa | Descriptor: | GLYCEROL, MAGNESIUM ION, RNA-DEPENDENT RNA POLYMERASE | Authors: | Salgado, P.S, Koivunen, M.R.L, Makeyev, E.V, Bamford, D.H, Stuart, D.I, Grimes, J.M. | Deposit date: | 2006-10-13 | Release date: | 2006-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Structure of an Rnai Polymerase Links RNA Silencing and Transcription. Plos Biol., 4, 2006
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2J7O
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![BU of 2j7o by Molmil](/molmil-images/mine/2j7o) | STRUCTURE OF THE RNAI POLYMERASE FROM NEUROSPORA CRASSA | Descriptor: | MAGNESIUM ION, RNA DEPENDENT RNA POLYMERASE | Authors: | Salgado, P.S, Koivunen, M.R.L, Makeyev, E.V, Bamford, D.H, Stuart, D.I, Grimes, J.M. | Deposit date: | 2006-10-13 | Release date: | 2006-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | The Structure of an Rnai Polymerase Links RNA Silencing and Transcription. Plos Biol., 4, 2006
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1OKI
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![BU of 1oki by Molmil](/molmil-images/mine/1oki) | |
1OEV
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![BU of 1oev by Molmil](/molmil-images/mine/1oev) | Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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1OES
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![BU of 1oes by Molmil](/molmil-images/mine/1oes) | Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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1OET
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![BU of 1oet by Molmil](/molmil-images/mine/1oet) | Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | -TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, MAGNESIUM ION | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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2JL9
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![BU of 2jl9 by Molmil](/molmil-images/mine/2jl9) | Structural explanation for the role of Mn in the activity of phi6 RNA- dependent RNA polymerase | Descriptor: | RNA-DIRECTED RNA POLYMERASE | Authors: | Poranen, M.M, Salgado, P.S, Koivunen, M.R.L, Wright, S, Bamford, D.H, Stuart, D.I, Grimes, J.M. | Deposit date: | 2008-09-05 | Release date: | 2008-11-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Explanation for the Role of Mn2+ in the Activity of {Phi}6 RNA-Dependent RNA Polymerase. Nucleic Acids Res., 36, 2008
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1OEU
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![BU of 1oeu by Molmil](/molmil-images/mine/1oeu) | Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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2JLF
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![BU of 2jlf by Molmil](/molmil-images/mine/2jlf) | STRUCTURAL EXPLANATION FOR THE ROLE OF MN IN THE ACTIVITY OF PHI6 RNA- DEPENDENT RNA POLYMERASE | Descriptor: | MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE | Authors: | Poranen, M.M, Salgado, P.S, Koivunen, M.R.L, Wright, S, Bamford, D.H, Stuart, D.I, Grimes, J.M. | Deposit date: | 2008-09-08 | Release date: | 2008-11-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Explanation for the Role of Mn2+ in the Activity of {Phi}6 RNA-Dependent RNA Polymerase. Nucleic Acids Res., 36, 2008
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2JLG
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![BU of 2jlg by Molmil](/molmil-images/mine/2jlg) | STRUCTURAL EXPLANATION FOR THE ROLE OF MN IN THE ACTIVITY OF PHI6 RNA-DEPENDENT RNA POLYMERASE | Descriptor: | 5'-D(*DT DT DT DC DCP)-3', GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ... | Authors: | Poranen, M.M, Salgado, P.S, Koivunen, M.R.L, Wright, S, Bamford, D.H, Stuart, D.I, Grimes, J.M. | Deposit date: | 2008-09-09 | Release date: | 2008-11-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Explanation for the Role of Mn2+ in the Activity of {Phi}6 RNA-Dependent RNA Polymerase. Nucleic Acids Res., 36, 2008
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4F35
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![BU of 4f35 by Molmil](/molmil-images/mine/4f35) | Crystal Structure of a bacterial dicarboxylate/sodium symporter | Descriptor: | CITRIC ACID, SODIUM ION, Transporter, ... | Authors: | Mancusso, R.L, Gregorio, G.G, Liu, Q, Wang, D.N. | Deposit date: | 2012-05-08 | Release date: | 2012-10-24 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.196 Å) | Cite: | Structure and mechanism of a bacterial sodium-dependent dicarboxylate transporter. Nature, 491, 2012
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1BY8
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![BU of 1by8 by Molmil](/molmil-images/mine/1by8) | THE CRYSTAL STRUCTURE OF HUMAN PROCATHEPSIN K | Descriptor: | PROTEIN (PROCATHEPSIN K) | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-10-27 | Release date: | 1999-10-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The crystal structure of human procathepsin K. Biochemistry, 38, 1999
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2I3U
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![BU of 2i3u by Molmil](/molmil-images/mine/2i3u) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | Receptor-type tyrosine-protein phosphatase beta | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-20 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2I4E
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![BU of 2i4e by Molmil](/molmil-images/mine/2i4e) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | Receptor-type tyrosine-protein phosphatase beta, VANADATE ION | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-21 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2I4G
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![BU of 2i4g by Molmil](/molmil-images/mine/2i4g) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with a sulfamic acid (soaking experiment) | Descriptor: | CHLORIDE ION, N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE, Receptor-type tyrosine-protein phosphatase beta | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-21 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2I5X
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![BU of 2i5x by Molmil](/molmil-images/mine/2i5x) | Engineering the PTPbeta catalytic domain with improved crystallization properties | Descriptor: | (4-ETHYLPHENYL)SULFAMIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Klopfenstein, S. | Deposit date: | 2006-08-26 | Release date: | 2006-09-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2HFP
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![BU of 2hfp by Molmil](/molmil-images/mine/2hfp) | Crystal Structure of PPAR Gamma with N-sulfonyl-2-indole carboxamide ligands | Descriptor: | 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE, Peroxisome proliferator-activated receptor gamma, SRC Peptide Fragment | Authors: | Pokross, M.E, Evdokimov, A.G, Walter, R.L, Mekel, M.J, Hopkins, C.R. | Deposit date: | 2006-06-25 | Release date: | 2006-09-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of novel N-sulfonyl-2-indole carboxamides as potent PPAR-gamma binding agents with potential application to the treatment of osteoporosis. Bioorg.Med.Chem.Lett., 16, 2006
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