4G8Y
 
 | | Crystal structure of Ribonuclease A in complex with 5b | | Descriptor: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine, Ribonuclease pancreatic | | Authors: | Chatzileontiadou, D.S.M, Kantsadi, A.L, Leonidas, D.D. | | Deposit date: | 2012-07-23 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.
Bioorg.Med.Chem., 20, 2012
|
|
3G49
 | |
4BBH
 | | Plasmodium vivax N-myristoyltransferase with a bound benzothiophene inhibitor | | Descriptor: | 2-oxopentadecyl-CoA, 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate, CHLORIDE ION, ... | | Authors: | Rackham, M.D, Brannigan, J.A, Moss, D.K, Yu, Z, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2012-09-23 | | Release date: | 2012-12-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Discovery of Novel and Ligand-Efficient Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N-Myristoyltransferase.
J.Med.Chem., 56, 2013
|
|
3QPN
 | | Structure of PDE10-inhibitor complex | | Descriptor: | 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2011-02-14 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
|
|
2XC3
 | | X-ray structure of Mycobacterium tuberculosis cyp125 bound to the reverse type I inhibitor | | Descriptor: | NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYPTOPHANAMIDE, PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 125 | | Authors: | Ouellet, H, Kells, P.M, Ortiz de Montellano, P.R, Podust, L.M. | | Deposit date: | 2010-04-16 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Reverse Type I Inhibitor of Mycobacteriumtuberculosis Cyp125A1.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
3EYD
 | | Structure of HCV NS3-4A Protease with an Inhibitor Derived from a Boronic Acid | | Descriptor: | HCV NS3, HCV NS4a peptide, ZINC ION, ... | | Authors: | Venkatraman, S, Wu, W, Prongay, A.J, Girijavallabhan, V, Njoroge, F.G. | | Deposit date: | 2008-10-20 | | Release date: | 2009-02-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Potent inhibitors of HCV-NS3 protease derived from boronic acids.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3G8O
 | | Progesterone Receptor with bound Pyrrolidine 1 | | Descriptor: | N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide, Progesterone receptor, SULFATE ION | | Authors: | Thompson, S.K, Washburn, D.G, Madauss, K.P, Williams, S.P, Stewart, E.L. | | Deposit date: | 2009-02-12 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
4CWB
 | | Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor | | Descriptor: | 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one, 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Swarbrick, J.D, Peat, T.S. | | Deposit date: | 2014-04-02 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
J.Med.Chem., 57, 2014
|
|
4CYU
 | | Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Swarbrick, J.D, Peat, T.S. | | Deposit date: | 2014-04-15 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
J.Med.Chem., 57, 2014
|
|
4D3J
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-(2,2'-(5-amino-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine) | | Descriptor: | 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2014-10-22 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
|
|
2XFK
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XFJ
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
|
|
4D3I
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine) | | Descriptor: | 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), GLYCEROL, N-PROPANOL, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2014-10-22 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
|
|
4CK9
 | | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFT) | | Descriptor: | (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | | Deposit date: | 2013-12-31 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
J.Med.Chem., 57, 2014
|
|
2NNQ
 | |
2XFI
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3U6K
 | | Ef-tu (escherichia coli) in complex with nvp-ldk733 | | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Palestrant, D.J. | | Deposit date: | 2011-10-12 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Antibacterial optimization of 4-aminothiazolyl analogues of the natural product GE2270 A: identification of the cycloalkylcarboxylic acids.
J.Med.Chem., 54, 2011
|
|
4D3V
 | |
4D3K
 | | Structure of Bacillus subtilis nitric oxide synthase in complex with 6,6'-((5-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine) | | Descriptor: | 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2014-10-22 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.017 Å) | | Cite: | Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
|
|
2Q2Y
 | | Crystal Structure of KSP in complex with Inhibitor 1 | | Descriptor: | 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2007-05-29 | | Release date: | 2007-09-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
3PZE
 | | JNK1 in complex with inhibitor | | Descriptor: | 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide, Mitogen-activated protein kinase 8, SULFATE ION | | Authors: | Xue, Y. | | Deposit date: | 2010-12-14 | | Release date: | 2011-12-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
|
|
3H3C
 | | Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog | | Descriptor: | 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide, Protein tyrosine kinase 2 beta, SULFATE ION | | Authors: | Han, S, Mistry, A. | | Deposit date: | 2009-04-16 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3QPP
 | | Structure of PDE10-inhibitor complex | | Descriptor: | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2011-02-14 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
|
|
3QPO
 | | Structure of PDE10-inhibitor complex | | Descriptor: | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2011-02-14 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
|
|
3U6B
 | | Ef-tu (escherichia coli) in complex with nvp-ldi028 | | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Palestrant, D.J. | | Deposit date: | 2011-10-12 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Antibacterial optimization of 4-aminothiazolyl analogues of the natural product GE2270 A: identification of the cycloalkylcarboxylic acids.
J.Med.Chem., 54, 2011
|
|
