UCSF

ZINC00163985

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2005 19 Yes

Popular Name: 3-(4-Benzyloxyphenyl)propionic acid 3-(4-Benzyloxyphenyl)propionic acid

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CAS Numbers: 50463-48-4 , [50463-48-4]

Download: MOL2 SDF SMILES Flexibase

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) 3.53 1.3 -47.26 0 3 -1 49 255.293 6 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 116-118? Alfa-Aesar
MP 116-118° Matrix Scientific
MP 122-123° Oakwood Chemical
Purity 95+% Fluorochem
Purity 98% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FFAR1-1-E Free Fatty Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 510 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FFAR1_HUMAN O14842 Free Fatty Acid Receptor 1, Human 510 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion
Free fatty acid receptors
G alpha (q) signalling events
Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1)
Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp

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