4BU8
 
 | | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-1,4- dihydroquinazolin-2-yl)benzonitrile | | Descriptor: | 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4KTL
 | | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol | | Descriptor: | 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A. | | Deposit date: | 2013-05-20 | | Release date: | 2013-07-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121.
Chemmedchem, 8, 2013
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4KTJ
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4N1B
 | | STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S. | | Deposit date: | 2013-10-03 | | Release date: | 2014-02-19 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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4KTK
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4DAI
 | | Crystal structure of B. anthracis DHPS with compound 23 | | Descriptor: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-12 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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4DB7
 | | Crystal structure of B. anthracis DHPS with compound 25 | | Descriptor: | 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-13 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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5OK3
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-07-25 | | Release date: | 2018-08-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.588 Å) | | Cite: | Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues.
Chemmedchem, 14, 2019
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4BUI
 | | Crystal structure of human tankyrase 2 in complex with methyl 4-(4- oxo-3,4-dihydroquinazolin-2-yl)benzoate | | Descriptor: | GLYCEROL, METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BUX
 | | Crystal structure of human tankyrase 2 in complex with 3-((4-(4-oxo-3, 4-dihydroquinazolin-2-yl)phenyl)methyl)imidazolidine-2,4-dione | | Descriptor: | 3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]imidazolidine-2,4-dione, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-24 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU7
 | | Crystal structure of human tankyrase 2 in complex with 2-(4- bromophenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BUU
 | | Crystal structure of human tankyrase 2 in complex with (4-(4-oxo-3,4- dihydroquinazolin-2-yl)phenyl)methanesulfonamide | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-24 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU9
 | | Crystal structure of human tankyrase 2 in complex with 2-(4- methoxyphenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU3
 | | Crystal structure of human tankyrase 2 in complex with 2-phenyl-3,4- dihydroquinazolin-4-one | | Descriptor: | 2-phenyl-3H-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4KIW
 | | Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid] | | Descriptor: | 3-dehydroquinate dehydratase, 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid | | Authors: | Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C. | | Deposit date: | 2013-05-02 | | Release date: | 2014-05-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
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4BUE
 | | Crystal structure of human tankyrase 2 in complex with 3-methyl-N-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide | | Descriptor: | 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BUT
 | | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-3,4- dihydroquinazolin-2-yl)benzene-1-sulfonamide | | Descriptor: | 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-24 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU6
 | | Crystal structure of human tankyrase 2 in complex with 2-(4- aminophenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU5
 | | Crystal structure of human tankyrase 2 in complex with 2-(4- hydroxyphenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-hydroxyphenyl)-3H-quinazolin-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BUY
 | | Crystal structure of human tankyrase 2 in complex with 5-methyl-5-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)imidazolidine-2,4-dione | | Descriptor: | (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-24 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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2Y6D
 | | The Discovery of MMP7 Inhibitors Exploiting a Novel Selectivity Trigger | | Descriptor: | CALCIUM ION, MATRILYSIN, N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE, ... | | Authors: | Edman, K, Furber, M, Hemsley, P, Johansson, C, Pairaudeau, G, Petersen, J, Stocks, M, Tervo, A, Ward, A, Wells, E, Wissler, L. | | Deposit date: | 2011-01-20 | | Release date: | 2011-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.
Chemmedchem, 6, 2011
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2Y6C
 | | The Discovery of MMP7 inhibitors Exploiting a Novel Selectivity Trigger | | Descriptor: | CALCIUM ION, MATRILYSIN, N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN, ... | | Authors: | Edman, K, Furber, M, Hemsley, P, Johansson, C, Pairaudeau, G, Petersen, J, Stocks, M, Tervo, A, Ward, A, Wells, E, Wissler, L. | | Deposit date: | 2011-01-20 | | Release date: | 2011-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.
Chemmedchem, 6, 2011
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3PVK
 | | Secreted aspartic protease 2 in complex with benzamidine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-07 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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4I5P
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.738 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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5TWN
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA- DEPENDENT RNA POLYMERASE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-11-14 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Medchemcomm, 8, 2017
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