2WPF
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![BU of 2wpf by Molmil](/molmil-images/mine/2wpf) | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00085762) | Descriptor: | 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE, BROMIDE ION, CHLORIDE ION, ... | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | Deposit date: | 2009-08-06 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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3OW6
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![BU of 3ow6 by Molmil](/molmil-images/mine/3ow6) | Crystal Structure of HSP90 with N-Aryl-benzimidazolone I | Descriptor: | 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2010-09-17 | Release date: | 2011-09-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4JSH
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![BU of 4jsh by Molmil](/molmil-images/mine/4jsh) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-((3-(piperidin-4-ylmethoxy)phenoxy)methyl)pyridin-2-amine | Descriptor: | 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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2W8G
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![BU of 2w8g by Molmil](/molmil-images/mine/2w8g) | Aplysia californica AChBP bound to in silico compound 35 | Descriptor: | (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J. | Deposit date: | 2009-01-16 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis. J.Med.Chem., 52, 2009
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3MMX
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![BU of 3mmx by Molmil](/molmil-images/mine/3mmx) | Bacillus anthracis NadD (baNadD) in complex with compound 1_02_3 | Descriptor: | CITRIC ACID, DIMETHYL SULFOXIDE, POTASSIUM ION, ... | Authors: | Huang, N, Zhang, H. | Deposit date: | 2010-04-20 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.552 Å) | Cite: | Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement. J.Med.Chem., 53, 2010
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2X71
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![BU of 2x71 by Molmil](/molmil-images/mine/2x71) | Structural basis for the interaction of lactivicins with serine beta- lactamases | Descriptor: | (2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PENTANEDIOIC ACID, BETA-LACTAMASE, ETHANOL, ... | Authors: | Sauvage, E, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | Deposit date: | 2010-02-22 | Release date: | 2010-07-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for the Interaction of Lactivicins with Serine Beta-Lactamases. J.Med.Chem., 53, 2010
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3EKO
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![BU of 3eko by Molmil](/molmil-images/mine/3eko) | |
2WOW
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![BU of 2wow by Molmil](/molmil-images/mine/2wow) | Trypanosoma brucei trypanothione reductase with NADP and trypanothione bound | Descriptor: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-30 | Release date: | 2010-08-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WP5
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![BU of 2wp5 by Molmil](/molmil-images/mine/2wp5) | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00065414) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | Deposit date: | 2009-08-03 | Release date: | 2010-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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4JSG
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![BU of 4jsg by Molmil](/molmil-images/mine/4jsg) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(3-aminopropoxy)phenoxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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3O1G
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![BU of 3o1g by Molmil](/molmil-images/mine/3o1g) | |
3G75
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![BU of 3g75 by Molmil](/molmil-images/mine/3g75) | |
3KJS
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![BU of 3kjs by Molmil](/molmil-images/mine/3kjs) | Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex | Descriptor: | 1,2-ETHANEDIOL, Dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2009-11-03 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase. Bioorg.Med.Chem., 18, 2010
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4JSI
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![BU of 4jsi by Molmil](/molmil-images/mine/4jsi) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(((3-fluorophenethyl)amino)methyl)phenoxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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2QD7
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![BU of 2qd7 by Molmil](/molmil-images/mine/2qd7) | HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | Deposit date: | 2007-06-20 | Release date: | 2008-04-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease. J.Med.Chem., 50, 2007
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4JSJ
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![BU of 4jsj by Molmil](/molmil-images/mine/4jsj) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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2QD6
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![BU of 2qd6 by Molmil](/molmil-images/mine/2qd6) | HIV-1 Protease Mutant I50V with potent Antiviral inhibitor GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | Deposit date: | 2007-06-20 | Release date: | 2008-04-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease. J.Med.Chem., 50, 2007
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2QNN
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![BU of 2qnn by Molmil](/molmil-images/mine/2qnn) | HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor | Descriptor: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ... | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-07-19 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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4JSF
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![BU of 4jsf by Molmil](/molmil-images/mine/4jsf) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(heptane-1,7-diyl)bis(4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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3OWD
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![BU of 3owd by Molmil](/molmil-images/mine/3owd) | Crystal Structure of HSP90 with N-Aryl-benzimidazolone II | Descriptor: | Heat shock protein HSP 90-alpha, N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide | Authors: | Park, C.H. | Deposit date: | 2010-09-17 | Release date: | 2011-09-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4JSE
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![BU of 4jse by Molmil](/molmil-images/mine/4jse) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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3PNG
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![BU of 3png by Molmil](/molmil-images/mine/3png) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2-fluoro-2-(3-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S, Poulos, T.L. | Deposit date: | 2010-11-18 | Release date: | 2011-10-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem., 54, 2011
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2Y8C
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![BU of 2y8c by Molmil](/molmil-images/mine/2y8c) | Plasmodium falciparum dUTPase in complex with a trityl ligand | Descriptor: | (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide, DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, SULFATE ION | Authors: | Baragana, B, McCarthy, O, Sanchez, P, Bosch, C, Kaiser, M, Brun, R, Whittingham, J.L, Roberts, S, Zhou, X.-X, Wilson, K.S, Johansson, N.G, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2011-02-04 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Beta-Branched Acyclic Nucleoside Analogues as Inhibitors of Plasmodium Falciparum Dutpase Bioorg.Med.Chem., 19, 2011
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6M9L
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![BU of 6m9l by Molmil](/molmil-images/mine/6m9l) | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | Descriptor: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | Authors: | Lane, W, Okada, K. | Deposit date: | 2018-08-23 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1. Chemmedchem, 14, 2019
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316D
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![BU of 316d by Molmil](/molmil-images/mine/316d) | Selectivity of F8-actinomycin D for RNA:DNA hybrids and its anti-leukemia activity | Descriptor: | 8-FLUORO-ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') | Authors: | Takusagawa, F, Takusagawa, K.T, Carlson, R.G, Weaver, R.F. | Deposit date: | 1997-03-05 | Release date: | 1997-11-05 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Selectivity of F8-Actinomycin D for RNA:DNA Hybrids and its Anti-Leukemia Activity. Bioorg.Med.Chem., 5, 1997
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