UCSF

ZINC03918156

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 27 No

Popular Name: LITHOCHOLIC ACID LITHOCHOLIC ACID

Find On: PubMed — Wikipedia — Google

CAS Number: 434-13-9

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 5.16 10.35 -46.75 1 3 -1 60 375.573 4 ↓
Lo Low (pH 4.5-6) 5.16 8.37 -7.04 2 3 0 58 376.581 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 182 - 188 Acros Organics
Purity 95% Fluorochem
Purity 98% Fluorochem
UniProt Database Links AK1C1_HUMAN; AK1C2_HUMAN; CP3A4_HUMAN; CP3AA_MESAU; CP4AL_PIG; HDHA_ECO57; HDHA_ECOLI; NR1H4_BOVIN; NR1H4_HUMAN; NR1H4_MOUSE; NR1H4_RAT ChEBI
PUBCHEM_PATENT_ID EP0012640A1; EP0023375A1; EP0032578A1; EP0056781A2; EP0058000A2; EP0061687A1; EP0088637A2; EP0106863A1; EP0108399A2; EP0119040A1; EP0127535A2; EP0135782A2; EP0168119A1; EP0168229A2; EP0168229B1; EP0204456A1; EP0204456B1; EP0208519A2; EP0232788A1; EP023705 IBM Patent Data
Patent Database Links EP1698636; EP1886685; EP1946746; EP1970051; US2004171188; US2007265187; WO2007086651; WO2007096431; WO2007106049 ChEBI
Target FXR Selleck Chemicals
Target Others Selleck Chemicals
Reactome Database Links REACT_17008; REACT_21388; REACT_22234; REACT_22268; REACT_6770 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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 580 0.32 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 6700 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 6700 0.27 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 5600 0.27 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Class A/1 (Rhodopsin-like receptors)
Cytosolic sulfonation of small molecules
Endogenous sterols
G alpha (s) signalling events
PPARA activates gene expression
Recycling of bile acids and salts
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
Endogenous sterols
G alpha (s) signalling events
PPARA activates gene expression
Recycling of bile acids and salts
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

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