UCSF

ZINC06093177

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2006 14 Yes

Popular Name: (R)-4-amino-3-(4-fluorophenyl)butanoic acid (R)-4-amino-3-(4-fluorophenyl)bu…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 741217-33-4 , [741217-33-4]

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) -0.93 -1.06 -53.62 3 3 0 67 197.209 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1330 0.59 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1330 0.59 Binding ≤ 10μM
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
GBRB2-4-E GABA Receptor Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 800 0.61 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 800 0.61 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 800 0.61 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 800 0.61 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 800 0.61 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 800 0.61 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 1330 0.59 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 1330 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport

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