UCSF

ZINC00266073

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 10 No

Popular Name: (E)-3-(furan-2-yl)acrylic acid (E)-3-(furan-2-yl)acrylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15690-24-1 , 539-47-9

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.99 3.55 -51.57 0 3 -1 53 137.114 2 ↓

Vendor Notes

Note Type Comments Provided By
mp 132 - 133 MolMall (formerly Molecular Diversity Preservation International)
MP 140 - 142 Enamine Building Blocks
Melting_Point 140-144? Alfa-Aesar
Melting_Point 140-144° Alfa-Aesar
MP 140...142 Enamine Building Blocks
MP 141 TCI
MP 142 - 144 Enamine Building Blocks
MP 143° Matrix Scientific
Boiling_Point 286? Alfa-Aesar
Boiling_Point 286° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 8100 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 8100 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
Hydroxycarboxylic acid-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )