5AR7
 
 | | RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea | | Descriptor: | 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | | Deposit date: | 2015-09-24 | | Release date: | 2015-10-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
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2RJR
 | | Substrate mimic bound to SgTAM | | Descriptor: | (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid, Tyrosine aminomutase | | Authors: | Montavon, T.J, Christianson, C.V, Bruner, S.D. | | Deposit date: | 2007-10-15 | | Release date: | 2008-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and characterization of mechanism-based inhibitors for the tyrosine aminomutase SgTAM.
Bioorg.Med.Chem.Lett., 18, 2008
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4X2F
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | 4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-26 | | Release date: | 2015-10-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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4X2N
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | SULFATE ION, TGF-beta receptor type-1 | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-26 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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1JLD
 | | Potent hiv protease inhibitors containing a novel (hydroxyethyl)amide isostere | | Descriptor: | (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide, Pol polyprotein | | Authors: | Tong, L. | | Deposit date: | 1997-05-31 | | Release date: | 1997-12-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent HIV protease inhibitors containing a novel (hydroxyethyl)amide isostere.
J.Med.Chem., 40, 1997
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3F9N
 | | Crystal structure of chk1 kinase in complex with inhibitor 38 | | Descriptor: | 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y, Munshi, S, Ikuta, M. | | Deposit date: | 2008-11-14 | | Release date: | 2009-01-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of thioquinazolinones, allosteric Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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4X2J
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-26 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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3WS8
 | | Crystal structure of PDE10A in complex with a benzimidazole inhibitor | | Descriptor: | 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2014-03-04 | | Release date: | 2014-06-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.
Bioorg.Med.Chem., 22, 2014
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4X2G
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, ... | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-26 | | Release date: | 2015-08-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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3R2B
 | | MK2 kinase bound to Compound 5b | | Descriptor: | 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 2 | | Authors: | Oubrie, A, van Zeeland, M, Versteegh, J. | | Deposit date: | 2011-03-14 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4WYO
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3R17
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4X0M
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-21 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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2ICA
 | | CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid | | Descriptor: | 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID, Integrin alpha-L | | Authors: | Sheriff, S, Einspahr, H. | | Deposit date: | 2006-09-12 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
J.Med.Chem., 49, 2006
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3WS9
 | | Crystal structure of PDE10A in complex with a benzimdazole inhibitor | | Descriptor: | 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2014-03-04 | | Release date: | 2014-06-04 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.
Bioorg.Med.Chem., 22, 2014
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2VTT
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2VTL
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-phenyl-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2VTH
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | 5-hydroxynaphthalene-1-sulfonamide, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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4XAQ
 | | mGluR2 ECD and mGluR3 ECD with ligands | | Descriptor: | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, Metabotropic glutamate receptor 2, ... | | Authors: | Clawson, D.K. | | Deposit date: | 2014-12-15 | | Release date: | 2015-02-04 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
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5AAG
 | | Aurora A kinase bound to an imidazopyridine inhibitor (14b) | | Descriptor: | AURORA KINASE A, [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone | | Authors: | McIntyre, P.J, Bayliss, R. | | Deposit date: | 2015-07-24 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
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4RAK
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1RDT
 | | Crystal Structure of a new rexinoid bound to the RXRalpha ligand binding doamin in the RXRalpha/PPARgamma heterodimer | | Descriptor: | (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID, 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID, LxxLL motif coactivator, ... | | Authors: | Haffner, C.D, Lenhard, J.M, Miller, A.B, McDougald, D.L, Dwornik, K, Ittoop, O.R, Gampe Jr, R.T, Xu, H.E, Blanchard, S, Montana, V.G. | | Deposit date: | 2003-11-06 | | Release date: | 2004-11-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design of potent retinoid X receptor alpha agonists.
J.Med.Chem., 47, 2004
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3WI2
 | | Crystal structure of PDE10A in complex with inhibitor | | Descriptor: | 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y. | | Deposit date: | 2013-09-04 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Design and synthesis of novel benzimidazole derivatives as phosphodiesterase 10A inhibitors with reduced CYP1A2 inhibition.
Bioorg.Med.Chem., 21, 2013
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2VTP
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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7P3S
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2021-07-08 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.
Eur.J.Med.Chem., 225, 2021
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