BOP   Click here for help

GtoPdb Ligand ID: 12045

Synonyms: compound 2 [PMID: 24363056] | compound 3 [PMID: 12033947] | N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosine
Compound class: Peptide or derivative
Comment: This modified dipeptide is used as an antagonist of the α9β1 and α4β1 integrins functions [1-2]. It is used experimentally as the sodium salt.
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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
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 OC(=O)[C@H](Cc1ccc(cc1)OC(=O)N1CCCC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Isomeric SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChI InChI=1S/C25H29N3O7S/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
InChI Key MGKZYWCSUHALDJ-VXKWHMMOSA-N
Classification Click here for help
Compound class Peptide or derivative
Synonyms Click here for help
compound 2 [PMID: 24363056] | compound 3 [PMID: 12033947] | N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosine
Database Links Click here for help
BindingDB Ligand 50108338
CAS Registry No. 217453-20-8 (source: PubChem)
ChEMBL Ligand CHEMBL288474
GtoPdb PubChem SID 472319168
PubChem CID 10301396
Search Google for chemical match using the InChIKey MGKZYWCSUHALDJ-VXKWHMMOSA-N
Search Google for chemicals with the same backbone MGKZYWCSUHALDJ
UniChem Compound Search for chemical match using the InChIKey MGKZYWCSUHALDJ-VXKWHMMOSA-N
UniChem Connectivity Search for chemical match using the InChIKey MGKZYWCSUHALDJ-VXKWHMMOSA-N