UCSF

ZINC02244011

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2004 18 Yes

Popular Name: 2,6,7-Trioxabicyclo(2.2.2)octane, 4-t-butyl-1-phenyl-; 4-t-Butyl-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane; LS-98449; Orthobenzoic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol 2,6,7-Trioxabicyclo(2.2.2)octane…

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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) 3.39 6.5 -6.68 0 3 0 28 248.322 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-3-E GABA Receptor Alpha-1 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 18 0.60 Binding ≤ 10μM
GBRA2-3-E GABA Receptor Alpha-2 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 18 0.60 Binding ≤ 10μM
GBRA3-3-E GABA Receptor Alpha-3 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 18 0.60 Binding ≤ 10μM
GBRA4-3-E GABA Receptor Alpha-4 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 18 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 18 0.60 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 18 0.60 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 18 0.60 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 18 0.60 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 18 0.60 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 18 0.60 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 18 0.60 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 18 0.60 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% )