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Receptors Reference Compounds Library

Receptors Reference Compounds Library

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Libraries
  • Short
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Format
  • 384 well plates
    • Greiner #781270 225uL sealed with foil
    • 1, 2, 23, 24 empty;
    • 100uL of 10mM
  • 96 well plates
    • Greiner #651201 335uL sealed with foil
    • empty cols 1 & 12
    • 100uL of 10mM
  • 96 well plates
    • Matrix #4247 96-well 1.4ml sealed with capmats
    • empty cols 1 & 12
    • 100uL of 10mM
  • -
$10,560
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Your city: Virginia, United States
Description

•Receptors regulate various biological phenomena, including growth, development, metabolism, the immune system, and homeostasis.

•Physiologically the receptor signaling engagement can be modulated by small molecules that mimic and/or compete with natural ligands of receptors, e.g. steroids, retinoic acid, vitamin D

•Receptors are well recognized as important therapeutic targets for

-Oncology, e.g. Breast cancer, prostate cancer, acute propyelocytic leukemia (APL)
-CNS, e.g. Sleep disorders, addiction, Alzheimer’s disease, retinal degeneration
-Cardiovascular system, e.g. Pulmonary hypertension, fibrosis, cholestatic regulation

A unique collection of small molecule compounds with annotated activities for Receptors targets

  • Annotated activities : 51 receptors targets (excluded GPCRs, Ion Channels, Kinases, Phosphatases, and Proteases)
  • Express Delivery : 640 compounds
  • Complete Version : 5600 compounds

Library Composition

Data sources of annotations : Pharos, ChEMBL 25, PubChem, PubMed, Current Patent Literature (CAS, Integrity)

IDNUMBER – ChemDiv Catalog ID (in some instances the same IDNUMBER might have multiple annotation entries due to multiple data sources or because having activity against multiple similar targets);

UNIPROT – SwissProt and ChEMBL Target accesion ID; 

Type – character of the measured activity;

Value – Active compounds selection criteria, included only compounds with reported activities < 5 µM;

pubmed_id – PubMed record entry; 

doi, patent_id – journal or patent reference to a publication of original data;  

For screening data extracted from PubChem, see column assay_description for entry names PUBCHEM_BIOASSAY

Example of Annotations - an Excel file structure

IDNUMBER

UNIPROT

Target Name

Type

Relation

Value

Units

pubmed_id

doi

patent_id

Target Description

assay_description

Y042-7692

Q92731

Estrogen receptor beta

IC50

=

98.7

nM

US-8552057-B2

Estrogen receptor beta

Binding Assay: The binding affinity and selectivity of candidate molecules (PanVera Corp.).

Y040-0960

P03372

Estrogen receptor alpha

IC50

=

2320

nM

US-8552057-B2

Estrogen receptor

Binding Assay: The binding affinity and selectivity of candidate molecules (PanVera Corp.).

3882-1710

O60706

Sulfonylurea receptor 2 Kir6.2

Ki

=

130

nM

9464357

10.1021/jm970762d

ATP-binding cassette sub-family C member 9

Binding affinity was determined by displacement of [3H]P1075 from its binding sites in canine cardiac membranes

3882-1710

O60706

Sulfonylurea receptor 2 Kir6.2

IC50

=

220

nM

11356099

10.1021/jm000484+

ATP-binding cassette sub-family C member 9

Inhibition of human SUR2A/Kir6.2 expressed in Xenopus oocytes

8017-2388

P35869

Aryl hydrocarbon receptor

EC50

=

583.2

nM

Aryl hydrocarbon receptor

PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR).

2361-0083

P10275

Androgen Receptor

IC50

=

3.9

nM

15456242

10.1021/jm0342515

Androgen receptor

Inhibition of human androgen receptor expressed in Escherichia coli

7165-0212

P24468

COUP transcription factor 2

IC50

=

2750

nM

COUP transcription factor 2

PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory)

6550-0048

Q9NR96

Toll-like receptor 9

IC50

=

3122

nM

Toll-like receptor 9

PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding.

Publications

1.J. Med. Chem. 2003 46(24):5258-5270 Rational design and synthesis of androgen receptor-targeted nonsteroidal anti-androgen ligands for the tumor-specific delivery of a doxorubicin-formaldehyde conjugate. Cogan PS Koch TH.

2.Proc. Natl. Acad. Sci. U.S.A. 2007 104(29):11927-11932 Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs. Bisson WH Cheltsov AV Bruey-Sedano N Lin B Chen J Goldberger N May LT Christopoulos A Dalton JT Sexton PM Zhang XK Abagyan R.

3.J. Med. Chem. 2014 57(3):849-860 Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity function and implications for structure-based design. Carson MW Luz JG Suen C Montrose C Zink R Ruan X Cheng C Cole H Adrian MD Kohlman DT Mabry T Snyder N Condon B Maletic M Clawson D Pustilnik A Coghlan MJ.

4.Bioorg. Med. Chem. Lett. 2016 26(10):2459-2463 Discovery of biaryls as RORγ inverse agonists by using structure-based design. Enyedy IJ Powell NA Caravella J van Vloten K Chao J Banerjee D Marcotte D Silvian L McKenzie A Hong VS Fontenot JD.

5.ACS Med. Chem. Lett. 2012 3(12):1054-1058 From α4β2 Nicotinic Ligands to the Discovery of σ1 Receptor Ligands: Pharmacophore Analysis and Rational Design. Yu LF Zhang HK Gunosewoyo H Kozikowski AP.

6.Bioorg. Med. Chem. Lett. 2014 24(9):2021-2032 Antagonists of the kappa opioid receptor. Urbano M Guerrero M Rosen H Roberts E.

7.MedChemComm 2013 4(5):764-776 Synthetic modulators of the retinoic acid receptor-related orphan receptors. Kamenecka TM Lyda B Chang MR Griffin PR.

8.MedChemComm 2013 4(11):1439-1442 The A-CD analogue of 1617-estriol is a potent and highly selective estrogen receptor agonist. Sauvee C Schafer A Sunden H Ma J Gustavsson A Burstein ES Olsson R

9.J. Med. Chem. 2008 51(8):2481-2491 Virtual fragment linking: an approach to identify potent binders from low affinity fragment hits. Crisman TJ Bender A Milik M Jenkins JL Scheiber J Sukuru SC Fejzo J Hommel U Davies JW Glick M.

10.Bioorg. Med. Chem. Lett. 2015 25(2):270-275 Biological evaluation and structural insights for design of subtype-selective peroxisome proliferator activated receptor-α (PPAR-α) agonists. Gangwal RP Damre MV Das NR Sharma SS Sangamwar AT.
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