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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4N7E
 | | Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with AF38469 | | Descriptor: | 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Sortilin, ... | | Authors: | Andersen, J.L, Strandbygaard, D, Thirup, S. | | Deposit date: | 2013-10-15 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The identification of AF38469: An orally bioavailable inhibitor of the VPS10P family sorting receptor Sortilin.
Bioorg.Med.Chem.Lett., 24, 2014
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3H0Z
 | | Aurora A in complex with a bisanilinopyrimidine | | Descriptor: | 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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3H0B
 | | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | | Descriptor: | 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1 | | Authors: | Allison, T.J. | | Deposit date: | 2009-04-08 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1.
Bioorg.Med.Chem.Lett., 19, 2009
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5B4L
 | | Crystal structure of the catalytic domain of human PDE10A complexed with 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Descriptor: | 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Zama, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket
Bioorg.Med.Chem., 24, 2016
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2FW4
 | | Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. | | Descriptor: | Carbonic anhydrase 1, HISTIDINE, ZINC ION | | Authors: | Temperini, C, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2006-02-01 | | Release date: | 2006-08-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Carbonic anhydrase activators: The first X-ray crystallographic study of an adduct of isoform I.
Bioorg.Med.Chem.Lett., 16, 2006
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5KYJ
 | | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | | Descriptor: | (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole, Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta | | Authors: | Chen, G, McKeever, B.M. | | Deposit date: | 2016-07-21 | | Release date: | 2016-09-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Bioorg.Med.Chem.Lett., 26, 2016
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5KYA
 | | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | | Descriptor: | Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta, [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol | | Authors: | Chen, G, McKeever, B.M. | | Deposit date: | 2016-07-21 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Bioorg.Med.Chem.Lett., 26, 2016
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2VIO
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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3EJ1
 | | CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor | | Descriptor: | Cell division protein kinase 2, Cyclin-A2, N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine | | Authors: | Stevens, K, Reno, M, Alberti, J, Price, D, Kane-Carson, L, Knick, V, Shewchuk, L, Hassell, A, Veal, J, Peel, M. | | Deposit date: | 2008-09-17 | | Release date: | 2008-10-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3EFW
 | | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | | Deposit date: | 2008-09-10 | | Release date: | 2008-12-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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3H10
 | | Aurora A inhibitor complex | | Descriptor: | 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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5EBT
 | | Tankyrase 1 with Phthalazinone 2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | | Authors: | Kazmirski, S.L, Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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2PZY
 | | Structure of MK2 Complexed with Compound 76 | | Descriptor: | (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE, MAP kinase-activated protein kinase 2, STAUROSPORINE | | Authors: | White, A, Wu, J.P, Wang, J, Abeywardane, A, Andersen, D, Emmanuel, M, Gautschi, E, Goldberg, D.R, Kashem, M.A, Lukas, S, Mao, W, Martin, L, Morwick, T, Moss, N, Pargellis, C, Patel, U.R, Patnaude, L, Peet, G.W, Skow, D, Snow, R.J, Ward, Y, Werneburg, B. | | Deposit date: | 2007-05-18 | | Release date: | 2007-07-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
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4CDE
 | | Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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4CDD
 | | Human DPP1 in complex with (2S)-N-((1S)-1-cyano-2-(4-(4-cyanophenyl) phenyl)ethyl)piperidine-2-carboxamide | | Descriptor: | (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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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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3H0Y
 | | Aurora A in complex with a bisanilinopyrimidine | | Descriptor: | 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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3LN0
 | | Structure of compound 5c-S bound at the active site of COX-2 | | Descriptor: | (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | | Deposit date: | 2010-02-01 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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3DDS
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3GN0
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4AW5
 | | Complex of the EphB4 kinase domain with an oxindole inhibitor | | Descriptor: | (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one, EPHRIN TYPE-B RECEPTOR 4 | | Authors: | Till, J.H, Stout, T.J. | | Deposit date: | 2012-05-31 | | Release date: | 2012-08-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The Design, Synthesis, and Biological Evaluation of Potent Receptor Tyrosine Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3H9O
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3HDN
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3HDM
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