3H0B
 
 | | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | | Descriptor: | 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1 | | Authors: | Allison, T.J. | | Deposit date: | 2009-04-08 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1.
Bioorg.Med.Chem.Lett., 19, 2009
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3I0R
 | | crystal structure of HIV reverse transcriptase in complex with inhibitor 3 | | Descriptor: | Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2009-06-25 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
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3I0S
 | | crystal structure of HIV reverse transcriptase in complex with inhibitor 7 | | Descriptor: | Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2009-06-25 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
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2IS0
 | | Crystal structure of human Beta-secretase complexed with inhibitor | | Descriptor: | (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE, Beta-secretase 1 | | Authors: | Munshi, S. | | Deposit date: | 2006-10-16 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
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2IRZ
 | | Crystal structure of human Beta-secretase complexed with inhibitor | | Descriptor: | 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1 | | Authors: | Munshi, S. | | Deposit date: | 2006-10-16 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1).
J.Med.Chem., 49, 2006
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3DRR
 | | HIV reverse transcriptase Y181C mutant in complex with inhibitor R8e | | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Yan, Y. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
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3DRS
 | | HIV reverse transcriptase K103N mutant in complex with inhibitor R8D | | Descriptor: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
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3FKT
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3DRP
 | | HIV reverse transcriptase in complex with inhibitor R8e | | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
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1TQF
 | | Crystal structure of human Beta secretase complexed with inhibitor | | Descriptor: | 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-secretase 1 | | Authors: | Munshi, S, Chen, Z, Kuo, L. | | Deposit date: | 2004-06-17 | | Release date: | 2004-11-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases.
J.Med.Chem., 47, 2004
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2OAH
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE | | Authors: | Munshi, S. | | Deposit date: | 2006-12-15 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation.
Bioorg.Med.Chem.Lett., 17, 2007
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2P8H
 | | Crystal structure of human beta secretase complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE | | Authors: | Munshi, S. | | Deposit date: | 2007-03-22 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.
Chemmedchem, 2, 2007
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2PH6
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | Descriptor: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | | Authors: | Munshi, S. | | Deposit date: | 2007-04-10 | | Release date: | 2007-06-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2PH8
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | | Authors: | Munshi, S. | | Deposit date: | 2007-04-10 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2QMP
 | | Crystal Structure of HIV-1 protease complexed with PL-100 | | Descriptor: | N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Pol polyprotein | | Authors: | Allison, T.J. | | Deposit date: | 2007-07-16 | | Release date: | 2008-07-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of HIV-1 protease complexed with PL-100
To be Published
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2QZL
 | | Crystal Structure of human Beta Secretase complexed with IXS | | Descriptor: | Beta-secretase 1, N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | | Authors: | Munshi, S. | | Deposit date: | 2007-08-16 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | BACE-1 inhibition by a series of psi[CH2NH] reduced amide isosteres
Bioorg.Med.Chem.Lett., 16, 2006
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1OUK
 | | The structure of p38 alpha in complex with a pyridinylimidazole inhibitor | | Descriptor: | 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE, Mitogen-activated protein kinase 14, SULFATE ION | | Authors: | Fitzgerald, C.E, Patel, S.B, Becker, J.W, Cameron, P.M, Zaller, D, Pikounis, V.B, O'Keefe, S.J, Scapin, G. | | Deposit date: | 2003-03-24 | | Release date: | 2003-09-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity
Nat.Struct.Biol., 10, 2003
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