UCSF

ZINC12941871

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 20 No

Popular Name: DNC012321 DNC012321

Find On: PubMed — Wikipedia — Google

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) 4.22 7.07 -10.5 2 3 0 44 257.296 0 ↓
Lo Low (pH 4.5-6) 4.22 7.33 -31.17 3 3 1 46 258.304 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 4 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.1 0.63 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1.2 0.62 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1.1 0.63 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 40.3 0.52 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1.1 0.63 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.1 0.63 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 4 0.59 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.1 0.63 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1.2 0.62 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1.1 0.63 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 40.3 0.52 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1.1 0.63 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.1 0.63 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 4 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% )

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