4JNM
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![BU of 4jnm by Molmil](/molmil-images/mine/4jnm) | Discovery of Potent and Efficacious Urea-containing Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors with Reduced CYP2C9 Inhibition Properties | Descriptor: | 1,2-ETHANEDIOL, 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea, Nicotinamide phosphoribosyltransferase, ... | Authors: | Gunzner-Toste, J, Zhao, G, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Fu, B, Han, B, Ho, Y, Kley, N, Liederer, B, Lin, J, Mukadam, S, O'Brien, T, Reynolds, D.J, Sharma, G, Skelton, N, Smith, C.C, Oh, A, Wang, W, Wang, Z, Xiao, Y, Yuen, P, Zak, M, Zhang, L, Zheng, X, Bair, K.W, Dragovich, P.S. | Deposit date: | 2013-03-15 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of potent and efficacious urea-containing nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with reduced CYP2C9 inhibition properties. Bioorg.Med.Chem.Lett., 23, 2013
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3IXK
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![BU of 3ixk by Molmil](/molmil-images/mine/3ixk) | Potent beta-secretase 1 inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Borkakoti, N, Lindberg, J.D, Nystrom, S. | Deposit date: | 2009-09-04 | Release date: | 2010-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core. Eur.J.Med.Chem., 45, 2010
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2JH5
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![BU of 2jh5 by Molmil](/molmil-images/mine/2jh5) | Human Thrombin Hirugen Inhibitor complex | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | Deposit date: | 2007-02-20 | Release date: | 2007-05-08 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design. Bioorg.Med.Chem.Lett., 17, 2007
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4I0D
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2JH0
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![BU of 2jh0 by Molmil](/molmil-images/mine/2jh0) | Human Thrombin Hirugen Inhibitor complex | Descriptor: | (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | Deposit date: | 2007-02-19 | Release date: | 2007-05-08 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design. Bioorg.Med.Chem.Lett., 17, 2007
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4I12
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![BU of 4i12 by Molmil](/molmil-images/mine/4i12) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | Descriptor: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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3ATW
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![BU of 3atw by Molmil](/molmil-images/mine/3atw) | Structure-Based Design, Synthesis, Evaluation of Peptide-mimetic SARS 3CL Protease Inhibitors | Descriptor: | 3C-Like Proteinase, peptide ACE-THR-VAL-ALC-HIS-H | Authors: | Akaji, K, Konno, H, Mitsui, H, Teruya, K, Hattori, Y, Ozaki, T, Kusunoki, M, Sanjho, A. | Deposit date: | 2011-01-20 | Release date: | 2011-12-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. J.Med.Chem., 54, 2011
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3AVZ
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![BU of 3avz by Molmil](/molmil-images/mine/3avz) | Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing cyclohexyl side chain | Descriptor: | 3C-Like Proteinase, peptide ACE-SER-ALA-VAL-ALC-HIS-H | Authors: | Akaji, K, Konno, H, Mitsui, H, Teruya, K, Hattori, Y, Ozaki, T, Kusunoki, M, Sanjho, A. | Deposit date: | 2011-03-09 | Release date: | 2011-12-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. J.Med.Chem., 54, 2011
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3G11
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![BU of 3g11 by Molmil](/molmil-images/mine/3g11) | Structure of E. coli FabF(C163Q) in complex with dihydrophenyl platensimycin | Descriptor: | 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | Authors: | Soisson, S.M, Parthasarathy, G. | Deposit date: | 2009-01-29 | Release date: | 2009-03-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and biological evaluation of platensimycin analogs. Bioorg.Med.Chem.Lett., 19, 2009
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3AW0
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![BU of 3aw0 by Molmil](/molmil-images/mine/3aw0) | Structure of SARS 3CL protease with peptidic aldehyde inhibitor | Descriptor: | 3C-Like Proteinase, peptide ACE-SER-ALA-VAL-LEU-HIS-H | Authors: | Akaji, K, Konno, H, Mitsui, H, Teruya, K, Hattori, Y, Ozaki, T, Kusunoki, M, Sanjho, A. | Deposit date: | 2011-03-09 | Release date: | 2011-12-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. J.Med.Chem., 54, 2011
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3AW1
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![BU of 3aw1 by Molmil](/molmil-images/mine/3aw1) | Structure of SARS 3CL protease auto-proteolysis resistant mutant in the absent of inhibitor | Descriptor: | 3C-Like Proteinase | Authors: | Akaji, K, Konno, H, Mitsui, H, Teruya, K, Hattori, Y, Ozaki, T, Kusunoki, M, Sanjho, A. | Deposit date: | 2011-03-09 | Release date: | 2011-12-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. J.Med.Chem., 54, 2011
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3GHC
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![BU of 3ghc by Molmil](/molmil-images/mine/3ghc) | Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst | Descriptor: | Dihydrofolate reductase, N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2009-03-03 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents J.Med.Chem., 52, 2009
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3GHW
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![BU of 3ghw by Molmil](/molmil-images/mine/3ghw) | Human dihydrofolate reductase inhibitor complex | Descriptor: | Dihydrofolate reductase, N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2009-03-04 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents J.Med.Chem., 52, 2009
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2XH1
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![BU of 2xh1 by Molmil](/molmil-images/mine/2xh1) | Crystal structure of human KAT II-inhibitor complex | Descriptor: | (3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-METHYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOXYLATE, GLYCEROL, IODIDE ION, ... | Authors: | Rossi, F, Casazza, V, Garavaglia, S, Sathyasaikumar, K.V, Schwarcz, R, Kojima, S.I, Okuwaki, K, Ono, S.I, Kajii, Y, Rizzi, M. | Deposit date: | 2010-06-08 | Release date: | 2010-07-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure-Based Selective Targeting of the Pyridoxal 5'-Phsosphate Dependent Enzyme Kynurenine Aminotransferase II for Cognitive Enhancement J.Med.Chem., 53, 2010
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3G0Y
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![BU of 3g0y by Molmil](/molmil-images/mine/3g0y) | Structure of E. coli FabF(C163Q) in complex with dihydroplatensimycin | Descriptor: | 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | Authors: | Soisson, S.M, Parthasarathy, G. | Deposit date: | 2009-01-29 | Release date: | 2009-03-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Synthesis and biological evaluation of platensimycin analogs. Bioorg.Med.Chem.Lett., 19, 2009
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3GHV
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![BU of 3ghv by Molmil](/molmil-images/mine/3ghv) | Human dihydrofolate reductase Q35K/N64F double mutant inhibitor complex | Descriptor: | Dihydrofolate reductase, GLYCEROL, N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, ... | Authors: | Cody, V. | Deposit date: | 2009-03-04 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents J.Med.Chem., 52, 2009
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4I1C
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![BU of 4i1c by Molmil](/molmil-images/mine/4i1c) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-20 | Release date: | 2013-03-06 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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3GI2
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![BU of 3gi2 by Molmil](/molmil-images/mine/3gi2) | Human dihydrofolate reductase Q35K mutant inhibitor complex | Descriptor: | Dihydrofolate reductase, N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V. | Deposit date: | 2009-03-05 | Release date: | 2009-09-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents. J.Med.Chem., 52, 2009
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3U2Q
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![BU of 3u2q by Molmil](/molmil-images/mine/3u2q) | EF-Tu (Escherichia coli) in complex with NVP-LFF571 | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Palestrant, D.J. | Deposit date: | 2011-10-04 | Release date: | 2012-05-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of LFF571: an investigational agent for Clostridium difficile infection. J.Med.Chem., 55, 2012
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4I0E
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4I0F
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2JH6
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![BU of 2jh6 by Molmil](/molmil-images/mine/2jh6) | Human Thrombin Hirugen Inhibitor complex | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Senger, S, Chan, C, Convery, M.A, Hubbard, J.A, Young, R.J, Shah, G.P, Watson, N.S. | Deposit date: | 2007-02-20 | Release date: | 2007-05-08 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design. Bioorg.Med.Chem.Lett., 17, 2007
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3H2O
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![BU of 3h2o by Molmil](/molmil-images/mine/3h2o) | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | Descriptor: | 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3DA9
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4KZC
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![BU of 4kzc by Molmil](/molmil-images/mine/4kzc) | Structure of PI3K gamma with Imidazopyridine inhibitors | Descriptor: | N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Knapp, M.S, Elling, E.A. | Deposit date: | 2013-05-29 | Release date: | 2013-07-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K. Bioorg.Med.Chem.Lett., 23, 2013
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