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PDB: 22 results

5KOQ
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BU of 5koq by Molmil
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-07-01
Release date:2016-11-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
4MTI
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BU of 4mti by Molmil
Crystal structure of cIAP1 BIR3 bound to T3258042
Descriptor: (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Snell, G.P, Dougan, D.R.
Deposit date:2013-09-19
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Bioorg.Med.Chem., 21, 2013
4MU7
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BU of 4mu7 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3450325
Descriptor: (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Snell, G.P, Dougan, D.R.
Deposit date:2013-09-20
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Bioorg.Med.Chem., 21, 2013
5KOS
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BU of 5kos by Molmil
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-07-01
Release date:2016-11-16
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Acs Med.Chem.Lett., 7, 2016
5WJJ
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BU of 5wjj by Molmil
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors
Descriptor: Mitogen-activated protein kinase 14, N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
Authors:Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C.
Deposit date:2017-07-23
Release date:2018-01-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors.
Bioorg. Med. Chem., 26, 2018
5KOT
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BU of 5kot by Molmil
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor
Descriptor: 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-07-01
Release date:2017-07-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor
To be published
5SZ9
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BU of 5sz9 by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-08-12
Release date:2016-11-02
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5SXN
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BU of 5sxn by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W.
Deposit date:2016-08-09
Release date:2016-11-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
6ANL
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BU of 6anl by Molmil
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors
Descriptor: Mitogen-activated protein kinase 14, TAK-715
Authors:Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C.
Deposit date:2017-08-14
Release date:2018-01-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors.
Bioorg. Med. Chem., 26, 2018
5SY2
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BU of 5sy2 by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-08-10
Release date:2016-11-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5T4S
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BU of 5t4s by Molmil
Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W.
Deposit date:2016-08-30
Release date:2016-10-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Novel approach of fragment-based lead discovery applied to renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5SY3
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BU of 5sy3 by Molmil
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-08-10
Release date:2016-11-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
5TMG
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BU of 5tmg by Molmil
Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-10-12
Release date:2017-10-18
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
To be published
5TMK
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BU of 5tmk by Molmil
Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
Descriptor: 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W.
Deposit date:2016-10-13
Release date:2017-10-18
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
To be published
1XU7
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BU of 1xu7 by Molmil
Crystal Structure of the Interface Open Conformation of Tetrameric 11b-HSD1
Descriptor: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Corticosteroid 11-beta-dehydrogenase, isozyme 1, ...
Authors:Hosfield, D.J, Wu, Y, Skene, R.J, Hilger, M, Jennings, A, Snell, G.P, Aertgeerts, K.
Deposit date:2004-10-25
Release date:2004-11-02
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
1XU9
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BU of 1xu9 by Molmil
Crystal Structure of the Interface Closed Conformation of 11b-hydroxysteroid dehydrogenase isozyme 1
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Corticosteroid 11-beta-dehydrogenase, ...
Authors:Hosfield, D.J, Wu, Y, Skene, R.J, Hilger, M, Jennings, A, Snell, G.P, Aertgeerts, K.
Deposit date:2004-10-25
Release date:2004-11-02
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
1Z68
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BU of 1z68 by Molmil
Crystal Structure Of Human Fibroblast Activation Protein alpha
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Aertgeerts, K, Levin, I, Shi, L, Prasad, G.S, Zhang, Y, Kraus, M.L, Salakian, S, Snell, G.P, Sridhar, V, Wijnands, R, Tennant, M.G.
Deposit date:2005-03-21
Release date:2005-04-12
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and kinetic analysis of the substrate specificity of human fibroblast activation protein alpha.
J.Biol.Chem., 280, 2005
1T45
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BU of 1t45 by Molmil
STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE
Descriptor: Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog
Authors:Mol, C.D, Dougan, D.R, Schneider, T.R, Skene, R.J, Kraus, M.L, Scheibe, D.N, Snell, G.P, Zou, H, Sang, B.C, Wilson, K.P.
Deposit date:2004-04-28
Release date:2004-06-15
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase.
J.Biol.Chem., 279, 2004
1T46
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BU of 1t46 by Molmil
STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE
Descriptor: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog, PHOSPHATE ION
Authors:Mol, C.D, Dougan, D.R, Schneider, T.R, Skene, R.J, Kraus, M.L, Scheibe, D.N, Snell, G.P, Zou, H, Sang, B.C, Wilson, K.P.
Deposit date:2004-04-28
Release date:2004-06-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase.
J.Biol.Chem., 279, 2004
4LGU
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BU of 4lgu by Molmil
Crystal structure of clAP1 BIR3 bound to T3226692
Descriptor: (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Mol, C.D, Snell, G.P.
Deposit date:2013-06-28
Release date:2013-08-28
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
4HY4
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BU of 4hy4 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3170284
Descriptor: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Mol, C.D, Snell, G.P.
Deposit date:2012-11-12
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4HY5
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BU of 4hy5 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3256336
Descriptor: (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Snell, G.P.
Deposit date:2012-11-13
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.752 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013

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