UCSF

ZINC03875364

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 21 No

Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 53-41-8 , 53-42-9 , [53-41-8]

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) 3.43 6.62 -6.45 1 2 0 37 290.447 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.34e-03 g/l DrugBank-experimental
Purity 95% Fluorochem
UniProt Database Links AK1CL_MOUSE; AK1CL_RAT; DHB11_HUMAN; DHB11_MACFA; DHB11_MOUSE; DHB11_PONAB; DHB11_RAT; DHB5_MOUSE; DHRS9_HUMAN; DIDH_COMTE; DIDH_PSESP; H17B6_BOVIN; H17B6_HUMAN; H17B6_MOUSE; H17B6_RAT; HCD2_BOVIN; HCD2_DROME; HCD2_HUMAN; HCD2_MOUSE; HCD2_RAT; RDH16_HUMAN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 330 0.43 Binding ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3760 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 182 0.45 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 182 0.45 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 4140 0.36 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4140 0.36 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 3760 0.36 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Heme synthesis

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Class A/1 (Rhodopsin-like receptors)
G alpha (s) signalling events
GABA A receptor activation
Ligand-gated ion channel transport
Synthesis of very long-chain fatty acyl-CoAs

Analogs ( Draw Identity 99% 90% 80% 70% )

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