UCSF

ZINC13448368

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 21 No

Popular Name: CGS-9896 CGS-9896

Find On: PubMed — Wikipedia — Google

Other Names:

DNC011501

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) 3.53 7.63 -7.18 0 4 0 45 295.729 1 ↓
Ref Reference (pH 7) 3.52 7.51 -11.39 1 4 0 51 295.729 1 ↓

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 1 0.60 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 40 0.49 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 2 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.3 0.63 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 600 0.41 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 600 0.41 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 4 0.56 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 600 0.41 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 600 0.41 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 600 0.41 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 40 0.49 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 600 0.41 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 600 0.41 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 0.35 0.63 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.3 0.63 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 600 0.41 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 600 0.41 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 4 0.56 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 600 0.41 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 600 0.41 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 600 0.41 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 40 0.49 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 600 0.41 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 600 0.41 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 0.35 0.63 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% )