IRL 2500   Click here for help

GtoPdb Ligand ID: 3887

Synonyms: IRL-2500 | IRL2500
PDB Ligand
Compound class: Peptide or derivative
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

IRL 2500 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES Cc1cc(C)cc(c1)C(=O)N(C(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)c1ccccc1)C
Isomeric SMILES Cc1cc(C)cc(c1)C(=O)N([C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)c1ccccc1)C
InChI InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
InChI Key UZDORQWMYRRLQV-JHOUSYSJSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Synonyms Click here for help
IRL-2500 | IRL2500
Database Links Click here for help
Specialist databases
GPCRdb Ligand IRL 2500
Other databases
CAS Registry No. 169545-27-1 (source: Scifinder)
ChEMBL Ligand CHEMBL72410
GtoPdb PubChem SID 178100723
PubChem CID 5311192
RCSB PDB Ligand D2U
Search Google for chemical match using the InChIKey UZDORQWMYRRLQV-JHOUSYSJSA-N
Search Google for chemicals with the same backbone UZDORQWMYRRLQV
UniChem Compound Search for chemical match using the InChIKey UZDORQWMYRRLQV-JHOUSYSJSA-N
UniChem Connectivity Search for chemical match using the InChIKey UZDORQWMYRRLQV-JHOUSYSJSA-N

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Tocris
IRL-2500 (links to external site)
Cat. No. 1838