Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold:  A Study Combining Structure-Activity Relationship and X-ray Crystallography

Marc Nazaré; David W. Will; Hans Matter; Herman Schreuder; Kurt Ritter; Matthias Urmann; Melanie Essrich; Armin Bauer; Michael Wagner; Jörg Czech; Martin Lorenz; Volker Laux; Volkmar Wehner

doi:10.1021/jm0490540

Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-ray Crystallography

Journal of Medicinal Chemistry ◽

10.1021/jm0490540 ◽

2005 ◽

Vol 48 (14) ◽

pp. 4511-4525 ◽

Cited By ~ 77

Author(s):

Marc Nazaré ◽

David W. Will ◽

Hans Matter ◽

Herman Schreuder ◽

Kurt Ritter ◽

...

Keyword(s):

Factor Xa ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Binding Modes ◽

X Ray ◽

X Ray Crystallography ◽

Structure Activity

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Identification of Neuropeptide S Antagonists: Structure–Activity Relationship Studies, X-ray Crystallography, and in Vivo Evaluation

ACS Chemical Neuroscience ◽

10.1021/cn500113c ◽

2014 ◽

Vol 5 (8) ◽

pp. 731-744 ◽

Cited By ~ 5

Author(s):

Carla Hassler ◽

Yanan Zhang ◽

Brian Gilmour ◽

Tyler Graf ◽

Timothy Fennell ◽

...

Keyword(s):

Structure Activity Relationship ◽

Activity Relationship ◽

Neuropeptide S ◽

In Vivo Evaluation ◽

X Ray ◽

X Ray Crystallography ◽

Structure Activity

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Exploring 3-hydroxyflavone scaffolds as mushroom tyrosinase inhibitors: synthesis, X-ray crystallography, antimicrobial, fluorescence behaviour, structure-activity relationship and molecular modelling studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1805364 ◽

2020 ◽

pp. 1-16

Author(s):

Jamshaid Ashraf ◽

Ehsan Ullah Mughal ◽

Amina Sadiq ◽

Maryam Bibi ◽

Nafeesa Naeem ◽

...

Keyword(s):

Molecular Modelling ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Mushroom Tyrosinase ◽

X Ray ◽

X Ray Crystallography ◽

Structure Activity ◽

Molecular Modelling Studies ◽

Modelling Studies ◽

Tyrosinase Inhibitors

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Design and Quantitative Structure−Activity Relationship of 3-Amidinobenzyl-1H-indole-2-carboxamides as Potent, Nonchiral, and Selective Inhibitors of Blood Coagulation Factor Xa

Journal of Medicinal Chemistry ◽

10.1021/jm0111346 ◽

2002 ◽

Vol 45 (13) ◽

pp. 2749-2769 ◽

Cited By ~ 58

Author(s):

Hans Matter ◽

Elisabeth Defossa ◽

Uwe Heinelt ◽

Peter-Michael Blohm ◽

Detlev Schneider ◽

...

Keyword(s):

Blood Coagulation ◽

Factor Xa ◽

Coagulation Factor ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Selective Inhibitors ◽

Structure Activity ◽

Relationship Of

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A study of the structure–activity relationship of GABAA–benzodiazepine receptor bivalent ligands by conformational analysis with low temperature NMR and X-ray analysis

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2008.08.072 ◽

2008 ◽

Vol 16 (19) ◽

pp. 8853-8862 ◽

Cited By ~ 6

Author(s):

Dongmei Han ◽

F. Holger Försterling ◽

Xiaoyan Li ◽

Jeffrey R. Deschamps ◽

Damon Parrish ◽

...

Keyword(s):

Low Temperature ◽

Conformational Analysis ◽

Benzodiazepine Receptor ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Bivalent Ligands ◽

X Ray ◽

Structure Activity ◽

Relationship Of

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From Methaqualone and Beyond: Structure–Activity Relationship of 6-, 7-, and 8-Substituted 2,3-Diphenyl-quinazolin-4(3H)-ones and in Silico Prediction of Putative Binding Modes of Quinazolin-4(3H)-ones as Positive Allosteric Modulators of GABAA Receptors

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.0c00600 ◽

2020 ◽

Vol 11 (24) ◽

pp. 4362-4375

Author(s):

Peng-Fei Wang ◽

Anders A. Jensen ◽

Lennart Bunch

Keyword(s):

Gabaa Receptors ◽

In Silico ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Allosteric Modulators ◽

Binding Modes ◽

In Silico Prediction ◽

Structure Activity ◽

Positive Allosteric Modulators ◽

Relationship Of

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Synthesis and Pharmacology of Mono-, Di-, and Trialkyl-Substituted 7-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides Combined with X-ray Structure Analysis to Understand the Unexpected Structure–Activity Relationship at AMPA Receptors

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.5b00318 ◽

2016 ◽

Vol 7 (3) ◽

pp. 378-390 ◽

Cited By ~ 12

Author(s):

Anja Probst Larsen ◽

Pierre Francotte ◽

Karla Frydenvang ◽

Daniel Tapken ◽

Eric Goffin ◽

...

Keyword(s):

Structure Analysis ◽

Ampa Receptors ◽

Structure Activity Relationship ◽

Activity Relationship ◽

X Ray ◽

Structure Activity

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Improved P1/P1‘ Substituents for Cyclic Urea Based HIV-1 Protease Inhibitors: Synthesis, Structure−Activity Relationship, and X-ray Crystal Structure Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm960839i ◽

1997 ◽

Vol 40 (10) ◽

pp. 1465-1474 ◽

Cited By ~ 22

Author(s):

David A. Nugiel ◽

Kim Jacobs ◽

Lyndon Cornelius ◽

Chong-Hwan Chang ◽

Prabhakar K. Jadhav ◽

...

Keyword(s):

Crystal Structure ◽

Protease Inhibitors ◽

Structure Analysis ◽

Structure Activity Relationship ◽

Crystal Structure Analysis ◽

Activity Relationship ◽

X Ray ◽

Structure Activity ◽

Hiv 1

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Synthesis and structure–activity relationship of potent, selective and orally active anthranilamide-based factor Xa inhibitors: Application of weakly basic sulfoximine group as novel S4 binding element

European Journal of Medicinal Chemistry ◽

10.1016/j.ejmech.2012.10.005 ◽

2012 ◽

Vol 58 ◽

pp. 136-152 ◽

Cited By ~ 25

Author(s):

Vrajesh Pandya ◽

Mukul Jain ◽

Ganes Chakrabarti ◽

Hitesh Soni ◽

Bhavesh Parmar ◽

...

Keyword(s):

Factor Xa ◽

Structure Activity Relationship ◽

Factor Xa Inhibitors ◽

Activity Relationship ◽

Structure Activity ◽

Relationship Of ◽

Orally Active

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Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure–Activity Relationship, and X-ray Structural Studies

Journal of Medicinal Chemistry ◽

10.1021/acs.jmedchem.1c01214 ◽

2021 ◽

Author(s):

Arun K. Ghosh ◽

Jakka Raghavaiah ◽

Dana Shahabi ◽

Monika Yadav ◽

Brandon J. Anson ◽

...

Keyword(s):

Enzyme Inhibition ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structural Studies ◽

X Ray ◽

Antiviral Efficacy ◽

Structure Activity

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Molecular Docking and Three-Dimensional Quantitative Structure−Activity Relationship Studies on the Binding Modes of Herbicidal 1-(Substituted Phenoxyacetoxy)alkylphosphonates to the E1 Component of Pyruvate Dehydrogenase

Journal of Agricultural and Food Chemistry ◽

10.1021/jf062730h ◽

2007 ◽

Vol 55 (5) ◽

pp. 1871-1880 ◽

Cited By ~ 38

Author(s):

Hao Peng ◽

Tao Wang ◽

Peng Xie ◽

Ting Chen ◽

Hong-Wu He ◽

...

Keyword(s):

Molecular Docking ◽

Pyruvate Dehydrogenase ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Binding Modes ◽

Quantitative Structure ◽

Structure Activity

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