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Human GPCR Annotated Library

Human GPCR Annotated Library

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  • 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
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$10,560
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Your city: Virginia, United States
Description
G protein-coupled receptors (GPCRs), also known as seven-(pass)-transmembrane domain receptors, 7TM receptors, heptahelical receptors, serpentine receptor, and G protein-linked receptors (GPLR), constitute a large protein family of receptors that detect molecules outside the cell and activate internal signal transduction pathways and, ultimately, cellular responses.
Coupling with G proteins, they are called seven-transmembrane receptors because they pass through the cell membrane seven times

• G protein-coupled receptors (GPCR) are transmembrane proteins
• Physiologically the GPCR function can be modulated by small molecules via
– Direct receptor binders
– Allosteric binders that cause conformational changes within a receptor
GPCRs are important drug targets and it is believed that 30-50% of marketed drugs target GPCRs for the
broadest spectrum of clinical areas, such as
– CNS disorders, e.g. antidepressants, anxiety, cognitive impairments
– Inflammatory diseases, e.g. rheumatoid arthritis, pain, edema
– Cardiovascular system, e.g. hypertension, atherosclerosis, arterial stiffness
– Metabolic diseases, e.g. diabetes, obesity, appetite
A unique collection of small molecule compounds with annotated activities for GPCR protein targets
❑ Annotated activities : 118 GPCR targets
❑ Express Delivery : 640 compounds
❑ Complete Version : 5800 compounds

Library Composition

Data sources of annotations : 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

1312-0003

P28335

Serotonin 2c (5-HT2c) receptor

EC50

=

51.29

nM

US-20040213816-A1

5-hydroxytryptamine receptor 2C

Agonist activity at 5HT2C receptor VGV isoform (unknown origin) expressed in mouse NIH/3T3 cells by R-SAT assay

8018-3042

P21452

Neurokinin 2 receptor

IC50

=

0.55

nM

US-8470816-B2

Substance-K receptor

Human NK1 Receptor Binding Assay: IM-9 cells.

D349-2536

P21453

Sphingosine 1-phosphate receptor Edg-1

Ki

=

18

nM

US-8889668-B2

Sphingosine 1-phosphate receptor 1

In Vitro Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3.

0167-0028

P34969

Serotonin 7 (5-HT7) receptor

Ki

=

2

nM

12825922

10.1021/

jm030030n

5-hydroxytryptamine receptor 7

Binding affinity of compound towards rodent 5-hydroxytryptamine 7 receptor

0772-0016

P07550

Beta-2 adrenergic receptor

Kd

=

0.79

nM

19168263

10.1016/

j.ejmech.2008.12.016

Beta-2 adrenergic receptor

Binding affinity to human adrenergic beta2 receptor

8008-6551

P29274

Adenosine A2a receptor

Ki

=

118

nM

16971117

10.1016/

j.bmcl.2006.08.116

Adenosine receptor A2a

Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor

4111-2066

Q6W5P4

Neuropeptide S receptor

Potency

=

1

nM

Neuropeptide S receptor

PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction SAR for Probe.

5586-4839

O95136

Sphingosine 1-phosphate receptor Edg-5

IC50

=

459

nM

Sphingosine 1-phosphate receptor 2

PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA.

C281-0158

P43116

Prostanoid EP2 receptor

Kb

=

22.3

nM

24937185

10.1016/

j.ejmech.2014.05.076

Prostaglandin E2 receptor EP2 subtype

Antagonist activity at EP2 receptor (unknown origin) expressed in rat C6 cells assessed as inhibition of PGE2-induced response

3272-0046

P30559

Oxytocin receptor

Ki

=

67

nM

16302826

10.1021/

jm050645f

Oxytocin receptor

Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells

Publications
  1. J. Med. Chem. 2007 50(21):5103-5108. Principal component analysis differentiates the receptor binding profiles of three antipsychotic drug candidates from current antipsychotic drugs. Lange JH Reinders JH Tolboom JT Glennon JC Coolen HK Kruse CG.
  2. J. Med. Chem. 2014 57(15):6879-6884. The extracellular entrance provides selectivity to serotonin 5-HT7 receptor antagonists with antidepressant-like behavior in vivo. Medina RA Vázquez-Villa H Gómez-Tamayo JC Benhamú B Martín-Fontecha M de la Fuente T Caltabiano G Hedlund PB Pardo L López-Rodríguez ML.
  3. ACS Med. Chem. Lett. 2013 4(10):1005-1010. Discovery of ß2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor. Aristotelous T Ahn S Shukla AK Gawron S Sassano MF Kahsai AW Wingler LM Zhu X Tripathi-Shukla P Huang XP Riley J Besnard J Read KD Roth BL Gilbert IH Hopkins AL Lefkowitz RJ Navratilova I.
  4. Nature 2007 450(7169):553-556. An antidepressant that extends lifespan in adult Caenorhabditis elegans. Petrascheck M Ye X Buck LB.
  5. MedChemComm 2014 5(5):571-575. Structure-based drug design of chromone antagonists of the adenosine A2A receptor. Andrews SP Mason JS Hurrell E Congreve M
  6. ACS Med Chem Lett. 2017 8(6):648-653. Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands. Schaller D Hagenow S Alpert G Naß A Schulz R Bermudez M Stark H Wolber G.
  7. J. Med. Chem. 2002 45(11):2319-2324. Synthesis receptor potency and selectivity of halogenated diphenylpiperidines as serotonin 5- HT2A ligands for PET or SPECT brain imaging. Fu X Tan PZ Kula NS Baldessarini R Tamagnan G Innis RB Baldwin RM.
  8. J. Med. Chem. 2003 46(2):204-206. 3-[(2-Methyl-13-thiazol-4-yl)ethynyl]-pyridine: a potent and highly selective metabotropic glutamate subtype 5 receptor antagonist with anxiolytic activity. Cosford ND Tehrani L Roppe J Schweiger E Smith ND Anderson J Bristow L Brodkin J Jiang X McDonald I Rao S Washburn M Varney MA.
  9. J. Med. Chem. 2012 55(4): 1445-1464. Allosteric modulation of seven transmembrane spanning receptors: theory practice and opportunities for central nervous system drug discovery. Melancon BJ Hopkins CR Wood MR Emmitte KA Niswender CM Christopoulos A Conn PJ Lindsley CW.
  10. Nat. Chem. Biol. 2005 1(2):98-103. Linking agonist binding to histamine H1 receptor activation. Jongejan A Bruysters M Ballesteros JA Haaksma E Bakker RA Pardo L Leurs R.

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