UCSF

ZINC13119575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 21 No

Popular Name: Gabazine Gabazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104104-50-9 , 105538-73-6 , [104104-50-9]

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) -1.92 7.14 -54.86 2 6 0 92 287.319 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0904119A1; US5713923; US5735814; US5782798; US5814014; US5975085; US5978702; US6109269; US6128537; WO1997040871A1; WO1997040874A1; WO1997042990A1; WO2000079273A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 74 0.48 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 74 0.48 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 140 0.46 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 74 0.48 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.54 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.54 Functional ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.54 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.54 Functional ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.54 Functional ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.54 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.44 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.44 Functional ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 74 0.48 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 74 0.48 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other Other 240 0.44 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.44 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 240 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 140 0.46 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 74 0.48 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 140 0.46 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 140 0.46 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 140 0.46 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 140 0.46 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 140 0.46 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 140 0.46 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 74 0.48 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 140 0.46 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 74 0.48 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 150 0.45 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 140 0.46 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 74 0.48 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 140 0.46 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 140 0.46 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 140 0.46 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 140 0.46 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 140 0.46 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 140 0.46 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 74 0.48 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 140 0.46 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 74 0.48 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 150 0.45 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 240 0.44 Functional ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 8 0.54 Functional ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 8 0.54 Functional ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 8 0.54 Functional ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 8 0.54 Functional ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 8 0.54 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 240 0.44 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 240 0.44 Functional ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 240 0.44 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 240 0.44 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 240 0.44 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% )

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