MTEB   Click here for help

GtoPdb Ligand ID: 1428

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 64.92
Molecular weight 224.04
XLogP 3.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)C#Cc1csc(n1)C
Isomeric SMILES N#Cc1cccc(c1)C#Cc1csc(n1)C
InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
InChI Key GRUPMMBRLDBTDD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
Database Links Click here for help
Specialist databases
GPCRdb Ligand MTEB
Other databases
BindingDB Ligand 50181745
ChEMBL Ligand CHEMBL201943
GtoPdb PubChem SID 135650670
PubChem CID 11535913
Search Google for chemical match using the InChIKey GRUPMMBRLDBTDD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GRUPMMBRLDBTDD
UniChem Compound Search for chemical match using the InChIKey GRUPMMBRLDBTDD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GRUPMMBRLDBTDD-UHFFFAOYSA-N