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1RWW
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BU of 1rww by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid
Descriptor: 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-17
Release date:2004-12-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Bioorg.Med.Chem.Lett., 16, 2006
1RWX
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BU of 1rwx by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid
Descriptor: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-17
Release date:2004-12-28
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Bioorg.Med.Chem.Lett., 16, 2006
1RWN
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BU of 1rwn by Molmil
Crystal structure of human caspase-1 in complex with 3-{2-ethyl-6-[4-(quinoxalin-2-ylamino)-benzoylamino]-hexanoylamino}-4-oxo-butyric acid
Descriptor: 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWV
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BU of 1rwv by Molmil
Crystal structure of human caspase-1 in complex with 5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid
Descriptor: 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Burdett, M.T, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-17
Release date:2004-12-28
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel Caspase-1 Inhibitors Discovered Using Tethering(SM) with Extenders
TO BE PUBLISHED
1RWM
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BU of 1rwm by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid
Descriptor: 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Waal, N.D, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWO
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BU of 1rwo by Molmil
Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-pentanoic acid
Descriptor: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Waal, N.D, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWP
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BU of 1rwp by Molmil
Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid
Descriptor: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
1RWK
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BU of 1rwk by Molmil
Crystal structure of human caspase-1 in complex with 3-(2-mercapto-acetylamino)-4-oxo-pentanoic acid
Descriptor: 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Lam, J.W, Fahr, B.T, O'Brien, T.
Deposit date:2003-12-16
Release date:2004-12-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural analysis of caspase-1 inhibitors derived from Tethering.
Acta Crystallogr.,Sect.F, 61, 2005
2ZJN
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BU of 2zjn by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
Descriptor: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
Authors:Randal, M, Lam, M.B, Fahr, B.T, Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
3DBC
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BU of 3dbc by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257
Descriptor: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide, Polo-like kinase 1
Authors:Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBE
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BU of 3dbe by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 557
Descriptor: 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide, Polo-like kinase 1
Authors:Elling, R.A, Barr, K.J, Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.32 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBD
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BU of 3dbd by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 094
Descriptor: 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide, Polo-like kinase 1
Authors:Elling, R.A, Barr, K.J, Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBF
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BU of 3dbf by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562
Descriptor: 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide, Polo-like kinase
Authors:Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2ZJK
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BU of 2zjk by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
Descriptor: (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide, Beta-secretase 1
Authors:Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJJ
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BU of 2zjj by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide
Descriptor: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide, Beta-secretase 1
Authors:Randal, M, Lam, M.B, Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJL
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BU of 2zjl by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Descriptor: Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJM
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BU of 2zjm by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
Descriptor: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
Authors:Allison, T.J, Pham, P, Romanowski, M.J, Munshi, S.K.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJI
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BU of 2zji by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Descriptor: Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:Randal, M, Lam, M.B, Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJH
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BU of 2zjh by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
Descriptor: Beta-secretase 1, N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
Authors:Randal, M, Lam, M.B, Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published

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