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4Q1N
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BU of 4q1n by Molmil
Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors
Descriptor: (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Schiering, N, D'Arcy, A, Irie, O, Yokokawa, F.
Deposit date:2014-04-04
Release date:2014-08-06
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
5HN0
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BU of 5hn0 by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 4
Descriptor: (6-hydroxybiphenyl-3-yl)acetic acid, RNA-directed RNA polymerase NS5, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-01-17
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design.
J.Med.Chem., 59, 2016
5HMZ
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BU of 5hmz by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 23
Descriptor: 5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide, RNA-directed RNA polymerase NS5, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-01-17
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design
J.Med.Chem., 59, 2016
5HMX
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BU of 5hmx by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 10
Descriptor: 2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid, RNA-directed RNA polymerase NS5, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-01-17
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design
J.Med.Chem., 59, 2016
5HMY
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BU of 5hmy by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 15
Descriptor: 2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid, RNA-directed RNA polymerase NS5, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-01-17
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design.
J.Med.Chem., 59, 2016
5HMW
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BU of 5hmw by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 5
Descriptor: 2,2'-biphenyl-3,5-diyldiacetic acid, RNA-directed RNA polymerase NS5, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-01-17
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design
J.Med.Chem., 59, 2016
4PYV
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BU of 4pyv by Molmil
Crystal structure of renin in complex with compound4
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Renin, ...
Authors:Ostermann, N, Zink, F.
Deposit date:2014-03-28
Release date:2014-10-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
5K5M
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BU of 5k5m by Molmil
Co-Crystal Structure of Dengue Virus Serotype 2 RNA Dependent RNA Polymerase with Compound 27
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide, RNA Dependent RNA Polymerase, ...
Authors:Arora, R, Benson, T.E.
Deposit date:2016-05-23
Release date:2016-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling.
Plos Pathog., 12, 2016
6XD1
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BU of 6xd1 by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-640
Descriptor: (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid, RNA-dependent RNA polymerase, ZINC ION
Authors:Arora, R, Benson, T.E, Liew, C.W, Lescar, J.
Deposit date:2020-06-09
Release date:2020-09-23
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Two RNA Tunnel Inhibitors Bind in Highly Conserved Sites in Dengue Virus NS5 Polymerase: Structural and Functional Studies.
J.Virol., 94, 2020
6XD0
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BU of 6xd0 by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-434
Descriptor: 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Arora, R, Benson, T.E, Liew, C.W, Lescar, J.
Deposit date:2020-06-09
Release date:2020-09-23
Last modified:2021-10-06
Method:X-RAY DIFFRACTION (2.012 Å)
Cite:Two RNA Tunnel Inhibitors Bind in Highly Conserved Sites in Dengue Virus NS5 Polymerase: Structural and Functional Studies.
J.Virol., 94, 2020
5F3Z
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BU of 5f3z by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to PC-79-SH52
Descriptor: 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid, Genome polyprotein, ZINC ION
Authors:Noble, C.G.
Deposit date:2015-12-03
Release date:2016-02-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening
J.Biol.Chem., 291, 2016
5F41
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BU of 5f41 by Molmil
DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO FD-83-KI26
Descriptor: 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid, Genome polyprotein, ZINC ION
Authors:Noble, C.G.
Deposit date:2015-12-03
Release date:2016-02-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening
J.Biol.Chem., 291, 2016
5F3T
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BU of 5f3t by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to JF-31-MG46
Descriptor: 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid, RNA-DEPENDENT RNA POLYMERASE, ZINC ION
Authors:Noble, C.G.
Deposit date:2015-12-03
Release date:2016-02-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:A Conserved Pocket in the Dengue Virus Polymerase Identified through Fragment-based Screening.
J.Biol.Chem., 291, 2016
5I3P
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BU of 5i3p by Molmil
DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 27
Descriptor: 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide, Genome polyprotein, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-02-10
Release date:2016-07-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Plos Pathog., 12, 2016
7SQM
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BU of 7sqm by Molmil
Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cure in Uncomplicated Malaria
Descriptor: 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine, GLYCEROL, Serine/threonine-protein kinase haspin
Authors:Shu, W, Yokokawa, F.
Deposit date:2021-11-05
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Failure of artesunate-mefloquine combination therapy for uncompli-cated Plasmodium falciparum malaria in southern Cambodia.
Malar. J., 2009, 8, 10, 2009
5I3Q
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BU of 5i3q by Molmil
DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 29
Descriptor: 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide, Genome polyprotein, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-02-10
Release date:2016-07-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Plos Pathog., 12, 2016
5JJR
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BU of 5jjr by Molmil
Dengue 3 NS5 protein with compound 29
Descriptor: 1,2-ETHANEDIOL, 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Lescar, J, El Sahili, A.
Deposit date:2016-04-25
Release date:2016-07-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Plos Pathog., 12, 2016
5JJS
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BU of 5jjs by Molmil
Dengue 3 NS5 protein with compound 27
Descriptor: 1,2-ETHANEDIOL, 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Lescar, J, El Sahili, A.
Deposit date:2016-04-25
Release date:2016-07-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Plos Pathog., 12, 2016

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