UCSF

ZINC13681964

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 12 Yes

Popular Name: DNC012930 DNC012930

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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) 0.56 0.67 -63.99 3 3 1 49 185.272 1 ↓
Mid Mid (pH 6-8) 1.01 0.03 -80.35 2 3 0 53 184.264 1 ↓
Mid Mid (pH 6-8) 1.01 -0.71 -48.1 3 3 1 50 185.272 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1870 0.67 Binding ≤ 10μM
GBRB3-3-E GABA Receptor Beta-3 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 1870 0.67 Binding ≤ 10μM
GBRG2-4-E GABA Receptor Gamma-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 1870 0.67 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1300 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1870 0.67 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 1870 0.67 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 1870 0.67 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1300 0.69 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.