UCSF

ZINC03800039

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 23 No

Popular Name: 3-hydroxypregnan-20-one 3-hydroxypregnan-20-one

Find On: PubMed — Wikipedia — Google

CAS Number: 128-20-1

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) 4.17 -0.08 -5.26 1 2 0 37 318.501 1 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links GBRP_BOVIN; GBRP_HUMAN; GBRP_MOUSE; GBRP_RAT ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 71 0.44 Binding ≤ 10μM
Z50573-2-O Xenopus Laevis (cluster #2 Of 2), Other Other 60 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 71 0.44 Binding ≤ 1μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 71 0.44 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 71 0.44 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 117 0.42 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 71 0.44 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 71 0.44 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 71 0.44 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 117 0.42 Binding ≤ 10μM
Z50573 Z50573 Xenopus Laevis 300 0.40 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% )