UCSF

ZINC04165187

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2005 13 Yes

Popular Name: DNC014693 DNC014693

Find On: PubMed — Wikipedia — Google

CAS Number: 133933-81-0

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) -0.87 4.23 -46.71 3 3 0 68 219.693 4 ↓

Vendor Notes

Note Type Comments Provided By
Therapy GABAb central agonist, GABAb gp illeum antagonist SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-2-E GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 610 0.67 Binding ≤ 10μM
GABR2-2-E GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 610 0.67 Binding ≤ 10μM
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 610 0.67 Binding ≤ 10μM
GBRB2-2-E GABA Receptor Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 610 0.67 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 610 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 610 0.67 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 610 0.67 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 610 0.67 Binding ≤ 1μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 610 0.67 Binding ≤ 1μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 610 0.67 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 610 0.67 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 610 0.67 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 610 0.67 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 610 0.67 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 610 0.67 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% )