UCSF

ZINC05438490

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2006 24 No

Popular Name: (3alpha,5alpha)-3-Hydroxy-3-methylpregnan-20-one; 3alpha-Hydroxy-3-methyl-5alpha-pregnan-20-one; 3alpha-hydroxy-3beta-methyl-5alpha-pregnan-20-one; C22H36O2; CCD 1042; CCD-1042; Ganaxolone; Ganaxolone [USAN]; LS-118581; Pregnan-20-one, 3-hydroxy-3-methyl- (3alpha,5alpha)-3-Hydroxy-3-meth…

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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) 4.62 8.83 -5.43 1 2 0 37 332.528 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-2-E GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 260 0.38 Functional ≤ 10μM
GBRB2-2-E GABA Receptor Beta-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.38 Functional ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.38 Functional ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 80 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 80 0.41 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 80 0.41 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 260 0.38 Functional ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 260 0.38 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 260 0.38 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.