apelin-13   Click here for help

GtoPdb Ligand ID: 605

Synonyms: [Pyr1]-Apelin-13
Compound class: Endogenous peptide in human, mouse or rat
Comment: The human peptide is identical to mouse and rat sequences
Species: Human, Mouse, Rat
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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 NCCCCC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)CCSC)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)N)N)CCCN=C(N)N)CCCN=C(N)N)CC(C)C)CO
Isomeric SMILES NCCCC[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)N)CCCN=C(N)N)CCCN=C(N)N)CC(C)C)CO
InChI InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
InChI Key XXCCRHIAIBQDPX-PEWBXTNBSA-N
Classification Click here for help
Compound class Endogenous peptide in human, mouse or rat
Ligand families/groups Neuropeptides
Synonyms Click here for help
[Pyr1]-Apelin-13
Gene/Precursor Click here for help
Gene symbol Gene name Species Precursor protein name Synonyms
APLN apelin Human prepro-apelin apelin, AGTRL1 ligand, XNPEP2
Apln apelin Mouse prepro-apelin -
Apln apelin Rat prepro-apelin Apel, apelin, AGTRL1 ligand, APJ endogenous ligand
Database Links Click here for help
Specialist databases
GPCRdb Ligand apelin-13
Other databases
CAS Registry No. 217082-60-5
ChEMBL Ligand CHEMBL414173
Ensembl Gene ENSG00000171388 (Hs), ENSRNOG00000003984 (Rn), ENSMUSG00000037010 (Mm)
GtoPdb PubChem SID 135651621
Human Protein Atlas ENSG00000171388 (Hs)
PubChem CID 25078060
Search Google for chemical match using the InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-N
Search Google for chemicals with the same backbone XXCCRHIAIBQDPX
UniChem Compound Search for chemical match using the InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-N
UniChem Connectivity Search for chemical match using the InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-N
UniProtKB Q9R0R4 (Mm), Q9R0R3 (Rn), Q9ULZ1 (Hs)