Human Receptors Annotated Library

Human Receptors Annotated Library Human Receptors Annotated Library Human Receptors Annotated Library
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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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