UCSF

ZINC05351525

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 30th, 2006 20 Yes

Popular Name: 1-(4-Cyanophenyl)-4-tert-butylbicycloorthocarboxylate; Benzonitrile, 4-(4-(1,1-dimethylethyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)-; LS-98444; Orthobenzoic acid, p-cyano-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol; p-Cyanoorthobenzoi 1-(4-Cyanophenyl)-4-tert-butylbi…

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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) 3.14 1.39 -6.87 0 4 0 51 273.332 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AMW3-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRA1-3-E GABA Receptor Alpha-1 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRA2-3-E GABA Receptor Alpha-2 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRA3-3-E GABA Receptor Alpha-3 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRA4-3-E GABA Receptor Alpha-4 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRA5-7-E GABA Receptor Alpha-5 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRA6-1-E GABA Receptor Alpha-6 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRB3-5-E GABA Receptor Beta-3 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRD-4-E GABA Receptor Delta Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRG1-7-E GABA Receptor Gamma-1 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRG2-5-E GABA Receptor Gamma-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRG3-1-E GABA Receptor Gamma-3 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRP-4-E GABA Receptor Pi Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRT-1-E GABA Receptor Theta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 2.5 0.60 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 2.5 0.60 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 40 0.52 Functional ≤ 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% )