UCSF

ZINC43628261

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2010 28 No

Popular Name: 5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol 5beta-Cholane-3alpha,7alpha,12al…

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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) 3.45 1.27 -6.93 4 4 0 81 394.596 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4279898 IBM Patent Data
PUBCHEM_PATENT_ID US5089538 IBM Patent Data

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 870 0.30 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 870 0.30 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% )