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2ZDZ
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BU of 2zdz by Molmil
X-ray structure of Bace-1 in complex with compound 3.b.10
Descriptor: Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Authors:Chopra, R, Olland, A.
Deposit date:2007-12-04
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
3S7L
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BU of 3s7l by Molmil
Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors
Descriptor: (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Chopra, R, Olland, A, Svenson, K.
Deposit date:2011-05-26
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.162 Å)
Cite:New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21, 2011
3S7M
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BU of 3s7m by Molmil
Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors
Descriptor: (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Chopra, R, Olland, A, Svenson, K.
Deposit date:2011-05-26
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21, 2011
2QU3
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BU of 2qu3 by Molmil
BACE1 with Compound 2
Descriptor: Beta-secretase 1, N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
Authors:Chopra, R.
Deposit date:2007-08-03
Release date:2008-08-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QU2
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BU of 2qu2 by Molmil
BACE1 with Compound 1
Descriptor: Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
Authors:Chopra, R.
Deposit date:2007-08-03
Release date:2008-08-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
3IND
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BU of 3ind by Molmil
Bace1 with the aminohydantoin Compound 29
Descriptor: (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3INE
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BU of 3ine by Molmil
Bace1 with the aminohydantoin Compound S-34
Descriptor: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3IGB
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BU of 3igb by Molmil
Bace-1 with Compound 3
Descriptor: 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2009-07-27
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.238 Å)
Cite:Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
3INF
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BU of 3inf by Molmil
Bace1 with the aminohydantoin Compound 37
Descriptor: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.852 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3INH
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BU of 3inh by Molmil
Bace1 with the aminohydantoin Compound R-58
Descriptor: (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
3L38
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BU of 3l38 by Molmil
Bace1 in complex with the aminopyridine Compound 44
Descriptor: 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3L3A
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BU of 3l3a by Molmil
Bace-1 with the aminopyridine Compound 32
Descriptor: 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.362 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3LHG
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BU of 3lhg by Molmil
Bace1 in complex with the aminohydantoin Compound 4g
Descriptor: (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2010-01-22
Release date:2010-04-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3IN4
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BU of 3in4 by Molmil
Bace1 with Compound 38
Descriptor: (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2009-08-11
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
3IN3
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BU of 3in3 by Molmil
Bace1 with Compound 30
Descriptor: (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M.
Deposit date:2009-08-11
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
1S26
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BU of 1s26 by Molmil
Structure of Anthrax Edema Factor-Calmodulin-alpha,beta-methyleneadenosine 5'-triphosphate Complex Reveals an Alternative Mode of ATP Binding to the Catalytic Site
Descriptor: CALCIUM ION, Calmodulin, Calmodulin-sensitive adenylate cyclase, ...
Authors:Shen, Y, Zhukovskaya, N.L, Bohm, A, Tang, W.-J.
Deposit date:2004-01-08
Release date:2004-04-13
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of anthrax edema factor-calmodulin-adenosine-5'-(alpha,beta-methylene)-triphosphate complex reveals an alternative mode of ATP binding to the catalytic site
Biochem.Biophys.Res.Commun., 317, 2004
2QE5
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BU of 2qe5 by Molmil
Structure of HCV NS5B Bound to an Anthranilic Acid Inhibitor
Descriptor: 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID, RNA-directed RNA polymerase
Authors:Chopra, R, Svenson, K, Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
2QE2
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BU of 2qe2 by Molmil
Structure of HCV NS5B Bound to an Anthranilic Acid Inhibitor
Descriptor: 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID, RNA-directed RNA polymerase
Authors:Chopra, R, Svenson, K, Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
1LVC
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BU of 1lvc by Molmil
Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex with calmodulin and 2' deoxy, 3' anthraniloyl ATP
Descriptor: 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, YTTERBIUM (III) ION, ...
Authors:Shen, Y, Lee, Y.-S, Soelaiman, S, Bergson, P, Lu, D, Chen, A, Beckingham, K, Grabarek, Z, Mrksich, M, Tang, W.-J.
Deposit date:2002-05-28
Release date:2002-12-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Physiological calcium concentrations regulate calmodulin binding and catalysis of adenylyl cyclase exotoxins
Embo J., 21, 2002
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