UCSF

ZINC04095893

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 33 No

Popular Name: taurolithocholate taurolithocholate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 516-90-5 , 6042-32-6 , [6042-32-6]

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) 2.11 -8.8 -48.45 2 6 -1 106 482.707 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0119040A1; EP0338081A1; EP0637243A1; EP0637243B1; EP0714028A1; EP0768895A1; EP0832296A2; EP0914777A1; EP1027364A2; US4164573; US4604353; US5091305; US5100795; US5192756; US5569452; US5786344; US5853974; US6007992; US6028183; US6040188; US6066352; US6156 IBM Patent Data
Reactome Database Links REACT_6814 ChEBI
UniProt Database Links ST2A1_HUMAN; ST2A1_MACFA; ST2A1_MOUSE; ST2A1_RAT; ST2A2_MOUSE 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 290 0.28 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 290 0.28 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Cytosolic sulfonation of small molecules

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% )