4L0B
 
 | | Tankyrase 2 in complex with 4'-dimethylamino flavone | | Descriptor: | 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-05-31 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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4L0V
 | | Tankyrase 2 in complex with 4'-chloro flavone | | Descriptor: | 2-(4-chlorophenyl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-06-01 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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4L8W
 | | Crystal structure of gamma glutamyl hydrolase (H218N) from zebrafish complex with MTX polyglutamate | | Descriptor: | D-GLUTAMIC ACID, Gamma-glutamyl hydrolase, METHOTREXATE | | Authors: | Chuankhayan, P, Kao, T.-T, Chen, C.-J, Fu, T.-F. | | Deposit date: | 2013-06-18 | | Release date: | 2014-05-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structural insights into the hydrolysis and polymorphism of methotrexate polyglutamate by zebrafish gamma-glutamyl hydrolase
J.Med.Chem., 56, 2013
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3FCO
 | | Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide Inhibitor | | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2008-11-21 | | Release date: | 2009-12-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11 beta-HSD1 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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6TYM
 | | KEAP1 Kelch domain in complex with Compound 9 | | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-08-09 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.422 Å) | | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
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4L2F
 | | Tankyrase 2 in complex with 6-chloro flavone | | Descriptor: | 6-chloro-2-phenyl-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-06-04 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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4L2K
 | | Tankyrase 2 in complex with 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one | | Descriptor: | 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-06-04 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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4L8Y
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3F82
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6TYP
 | | KEAP1 Kelch domain in complex with Compound 2 | | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-08-09 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
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3OW3
 | | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | | Deposit date: | 2010-09-17 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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6UNI
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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2E2B
 | | Crystal structure of the c-Abl kinase domain in complex with INNO-406 | | Descriptor: | N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE, Proto-oncogene tyrosine-protein kinase ABL1 | | Authors: | Horio, T, Hamasaki, T, Wakayama, T, Takagaki, K, Ohgi, T. | | Deposit date: | 2006-11-10 | | Release date: | 2007-05-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural factors contributing to the Abl/Lyn dual inhibitory activity of 3-substituted benzamide derivatives
Bioorg.Med.Chem.Lett., 17, 2007
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2YE2
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, SULFATE ION | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YED
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4M3F
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | Descriptor: | HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide | | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2013-08-06 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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2YE5
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4M7B
 | | Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854 | | Descriptor: | 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol, SULFATE ION, Tankyrase-2, ... | | Authors: | Karlberg, T, Camaioni, E, Schuler, H. | | Deposit date: | 2013-08-12 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, Crystallographic Studies, and Preliminary Biological Appraisal of New Substituted Triazolo[4,3-b]pyridazin-8-amine Derivatives as Tankyrase Inhibitors.
J.Med.Chem., 57, 2014
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6UNK
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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1ZXL
 | | Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives | | Descriptor: | N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, enoyl-acyl carrier reductase | | Authors: | Freundlich, J.S, Anderson, J.W, Sarantakis, D, Shieh, H.M, Yu, M, Lucumi, E, Kuo, M, Schiehser, G.A, Jacobus, D.P, Jacobs Jr, W.R, Fidock, D.A, Sacchettini, J.C. | | Deposit date: | 2005-06-08 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-Substituted triclosan derivatives.
Bioorg.Med.Chem.Lett., 15, 2005
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2YE8
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6QXD
 | | Crystal Structure of tyrosinase from Bacillus megaterium with JKB inhibitor in the active site. | | Descriptor: | (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone, COPPER (II) ION, Tyrosinase | | Authors: | Deri Zenaty, B, Gitto, R, Pazy, Y, Fishman, A. | | Deposit date: | 2019-03-07 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.317 Å) | | Cite: | Exploiting the 1-(4-fluorobenzyl)piperazine fragment for the development of novel tyrosinase inhibitors as anti-melanogenic agents: Design, synthesis, structural insights and biological profile.
Eur.J.Med.Chem., 178, 2019
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2YE7
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YEI
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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6U9U
 | | Structure of GM9_TH8seq732127 FAB | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, GM9_TH8seq732127 FAB heavy chain, ... | | Authors: | Singh, S, Liban, T.J, Pancera, M. | | Deposit date: | 2019-09-09 | | Release date: | 2019-11-06 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses.
J.Exp.Med., 217, 2020
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