4LVD
 
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, N-(4-nitrophenyl)cyclopropanecarboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | Deposit date: | 2013-07-26 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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1XXZ
 | | Solution structure of sst1-selective somatostatin (SRIF) analog | | Descriptor: | SST1-selective somatosatin (analog 5) | | Authors: | Grace, C.R.R, Durrer, L, Koerber, S.C, Erchegyi, J, Reubi, J.C, Rivier, J.E, Riek, R. | | Deposit date: | 2004-11-09 | | Release date: | 2005-02-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus structure by NMR
J.Med.Chem., 48, 2005
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1XY4
 | | NMR strcutre of sst1-selective somatostatin (SRIF) analog 1 | | Descriptor: | SST1-selective somatosatin analog | | Authors: | Grace, C.R.R, Durrer, L, Koerber, S.C, Erchegyi, J, Reubi, J.C, Rivier, J.E, Riek, R. | | Deposit date: | 2004-11-09 | | Release date: | 2005-02-15 | | Last modified: | 2011-09-28 | | Method: | SOLUTION NMR | | Cite: | Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus structure by NMR
J.Med.Chem., 48, 2005
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4MBL
 | | Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors | | Descriptor: | (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine, Serine/threonine-protein kinase pim-1 | | Authors: | Azevedo, R, Fischmann, T.O. | | Deposit date: | 2013-08-19 | | Release date: | 2013-09-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of pyrazolo[1,5-a]pyrimidine-based Pim inhibitors: A template-based approach.
Bioorg.Med.Chem.Lett., 23, 2013
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4LTS
 | | Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Zheng, X, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynoids, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Oh, A, Wang, W, Zak, M, Wang, L, Yuen, P, Bair, K.W. | | Deposit date: | 2013-07-23 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.692 Å) | | Cite: | Discovery of potent and efficacious cyanoguanidine-containing nicotinamide phosphoribosyltransferase (Nampt) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4LVB
 | | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, N-[4-(acetylamino)phenyl]cyclopropanecarboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | | Deposit date: | 2013-07-26 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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3G3D
 | | Crystal Structure of Human Orotidine 5'-monophosphate Decarboxylase Covalently Modified by 5-fluoro-6-azido-UMP | | Descriptor: | 5-FLUORO-URIDINE-5'-MONOPHOSPHATE, GLYCEROL, SULFATE ION, ... | | Authors: | Liu, Y, Tang, H.L, Bello, A, Poduch, E, Kotra, L, Pai, E. | | Deposit date: | 2009-02-02 | | Release date: | 2009-03-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents.
J.Med.Chem., 52, 2009
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4O0R
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2JJK
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide) | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Hebeisen, P. | | Deposit date: | 2008-04-09 | | Release date: | 2008-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites.
Bioorg.Med.Chem.Lett., 18, 2008
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3WYY
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide | | Descriptor: | (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Murai, H, Nakamura, Y. | | Deposit date: | 2014-09-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Bioorg.Med.Chem., 23, 2015
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3KOO
 | | Crystal Structure of soluble epoxide Hydrolase | | Descriptor: | Epoxide hydrolase 2, N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide | | Authors: | Farrow, N.A. | | Deposit date: | 2009-11-13 | | Release date: | 2010-04-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.791 Å) | | Cite: | Optimization of piperidyl-ureas as inhibitors of soluble epoxide hydrolase.
Bioorg.Med.Chem.Lett., 20, 2010
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1ZW1
 | | 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: | 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL, 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: | 2005-06-03 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 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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1UPJ
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3QSF
 | | The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a nickel complex) | | Descriptor: | 5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*T)-3', POTASSIUM ION, [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappa O}(2-)]nickel (II) | | Authors: | Campbell, N.H, Abd Karim, N.H, Parkinson, G.N, Vilar, R, Neidle, S. | | Deposit date: | 2011-02-21 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis of structure-activity relationships between salphen metal complexes and human telomeric DNA quadruplexes.
J.Med.Chem., 55, 2012
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2A4F
 | | Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains. | | Descriptor: | (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE, Pol polyprotein | | Authors: | Zhao, C, Sham, H, Sun, M, Lin, S, Stoll, V, Stewart, K.D, Mo, H, Vasavanonda, S, Saldivar, A, McDonald, E. | | Deposit date: | 2005-06-28 | | Release date: | 2005-09-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
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1ZVL
 | | Rat Neuronal Nitric Oxide Synthase Oxygenase Domain complexed with natural substrate L-Arg. | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ARGININE, Nitric-oxide synthase, ... | | Authors: | Matter, H, Kumar, H.S, Fedorov, R, Frey, A, Kotsonis, P, Hartmann, E, Frohlich, L.G, Reif, A, Pfleiderer, W, Scheurer, P, Ghosh, D.K, Schlichting, I, Schmidt, H.H. | | Deposit date: | 2005-06-02 | | Release date: | 2005-08-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Analysis of Isoform-Specific Inhibitors Targeting the Tetrahydrobiopterin Binding Site of Human Nitric Oxide Synthases.
J.Med.Chem., 48, 2005
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2QN2
 | | Glycogen Phosphorylase b in complex with Maslinic Acid | | Descriptor: | Glycogen phosphorylase, muscle form, maslinic acid | | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
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4NA8
 | | Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, Coagulation factor XI, ... | | Authors: | Wei, A. | | Deposit date: | 2013-10-21 | | Release date: | 2014-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
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2Q11
 | | Structure of BACE complexed to compound 1 | | Descriptor: | 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE, Beta-secretase 1 | | Authors: | Sharff, A.J. | | Deposit date: | 2007-05-23 | | Release date: | 2007-08-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
J.Med.Chem., 50, 2007
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1T4F
 | | Structure of human MDM2 in complex with an optimized p53 peptide | | Descriptor: | SULFATE ION, Ubiquitin-protein ligase E3 Mdm2, optimized p53 peptide | | Authors: | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | | Deposit date: | 2004-04-29 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells
J.Med.Chem., 48, 2005
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4NA7
 | | Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid | | Descriptor: | 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid, Coagulation factor XI, SULFATE ION | | Authors: | Wei, A. | | Deposit date: | 2013-10-21 | | Release date: | 2014-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
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4O0Y
 | | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | | Descriptor: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4 | | Authors: | Rouge, L, Tam, C, Wang, W. | | Deposit date: | 2013-12-14 | | Release date: | 2014-02-12 | | Last modified: | 2014-02-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
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4O0T
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4F4P
 | | SYK in COMPLEX WITH LIGAND LASW836 | | Descriptor: | N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION, Tyrosine-protein kinase SYK | | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | | Deposit date: | 2012-05-11 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Highly potent aminopyridines as Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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2Q15
 | | Structure of BACE complexed to compound 3a | | Descriptor: | (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE, Beta-secretase 1 | | Authors: | Sharff, A.J. | | Deposit date: | 2007-05-23 | | Release date: | 2007-08-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
J.Med.Chem., 50, 2007
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