UCSF

ZINC04467880

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 21 No

Popular Name: 5beta-androstane-3alpha,17beta-diol 5beta-androstane-3alpha,17beta-diol

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CAS Number: 1851-23-6

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) 3.61 4.38 -3.37 2 2 0 40 292.463 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.93e-02 g/l DrugBank-Street Drugs
UniProt Database Links 3BHS4_MOUSE; 3BHS5_MOUSE; 3BHS5_RAT; AK1C3_HUMAN; DHRS9_BOVIN; DHRS9_HUMAN; DHRS9_MOUSE; DHRS9_RAT; H17B6_HUMAN; RDH16_HUMAN ChEBI
UniProt Database Links HSD_MYCBO; HSD_MYCTU; HSD_STREX ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2440 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2440 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (s) signalling events

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