UCSF

ZINC03914813

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 34 No

Popular Name: Tauroursodeoxycholic acid Tauroursodeoxycholic acid

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CAS Number: 14605-22-2

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 -11.18 -50.02 3 7 -1 126 498.706 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0119040A1; EP0259185A1; EP0338081A1; EP0393494A2; EP0393494B1; EP0513887A1; EP0574894B1; EP0576938A1; EP0582891B1; EP0648840A2; EP0648840A3; EP0692487A1; EP0714028A1; EP0773029A1; EP0795604A2; EP0795604A3; EP0832296A2; EP0915703A1; EP0920320A2; US460435 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 10000 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodelling of PC
Acyl chain remodelling of PE
Acyl chain remodelling of PG
Acyl chain remodelling of PI
Acyl chain remodelling of PS
Synthesis of PA

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