UCSF

ZINC03914812

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 32 No

Popular Name: glycochenodeoxycholate glycochenodeoxycholate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16564-43-5 , 640-79-9 , [16564-43-5] , [640-79-9]

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) 2.44 -4.05 -46.55 3 6 -1 109 448.624 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.93e-03 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0768895A1; EP0813421A1; US4207308; US5569452; US5653987; US5786344; US5827497; US6040188; US6153170; WO1993005161A1; WO1994001122A1; WO1996001127A1; WO1996036352A1; WO1998000169A1; WO1999015179A1; WO2000050007A1 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 3880 0.24 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 3880 0.24 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% )