UCSF

ZINC05822376

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2006 34 No

Popular Name: taurochenodeoxycholate taurochenodeoxycholate

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CAS Number: 516-35-8

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) 1.19 -10.59 -49.87 3 7 -1 126 498.706 7 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links CP3A4_HUMAN; CP4AL_PIG ChEBI
PUBCHEM_PATENT_ID EP0490916A1; EP0490916B1; EP0490944A1; EP0490944B1; EP0491778A1; EP0491778B1; EP0630647A1; EP0630647B1; EP0648840A2; EP0648840A3; EP0768895A1; EP0832296A2; US4275151; US4275152; US5122127; US5288497; US5288498; US5428182; US5466815; US5512558; US5569452 IBM Patent Data
Reactome Database Links REACT_10050; REACT_10072; REACT_10078; REACT_10101; REACT_9412; REACT_9468; REACT_9502; REACT_9958 ChEBI
Patent Database Links WO2007096906 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 1920 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 1920 0.24 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Digestion of dietary lipid
Recycling of bile acids and salts
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Transport of organic anions

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% )