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targets (5)
for drugs
Identification
Name 3-Indolebutyric Acid
Accession Number DB02740 (EXPT00173)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number 133-32-4
Weight Average: 203.2371
Monoisotopic: 203.094628665
Chemical Formula C12H13NO2
InChI Key InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Plain Text
IUPAC Name
4-(1H-indol-3-yl)butanoic acid
SMILES
OC(=O)CCCC1=CNC2=C1C=CC=C2
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point 124.5 °C PhysProp
water solubility 250 mg/L (at 20 °C) TOMLIN,C (1994)
logP 2.30 HANSCH,C ET AL. (1995)
Predicted Properties
Property Value Source
water solubility 3.56e-01 g/l ALOGPS
logP 2.38 ALOGPS
logP 2.6 ChemAxon
logS -2.8 ALOGPS
pKa (strongest acidic) 4.86 ChemAxon
physiological charge -1 ChemAxon
hydrogen acceptor count 2 ChemAxon
hydrogen donor count 2 ChemAxon
polar surface area 53.09 ChemAxon
rotatable bond count 4 ChemAxon
refractivity 57.65 ChemAxon
polarizability 22.03 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C11284 Link_out
PubChem Compound 8617 Link_out
PubChem Substance 46505244 Link_out
ChemSpider 8298 Link_out
ChEBI 33070 Link_out
ChEMBL 33070 Link_out
HET 3IB Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Aromatic-amino-acid aminotransferase

Pharmacological action: unknown

Shows activities toward both dicarboxylic and aromatic substrates

Organism class: bacterial
UniProt ID: P95468 Link_out
Gene: tyrB
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Beta-2-microglobulin

Pharmacological action: unknown

Component of the class I major histocompatibility complex (MHC). Involved in the presentation of peptide antigens to the immune system

Organism class: human
UniProt ID: P61769 Link_out
Gene: B2M Link_out
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. T-cell receptor alpha chain C region

Pharmacological action: unknown
Organism class: human
UniProt ID: P01848 Link_out
Gene: TRAC Link_out
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

4. T-cell receptor beta chain C region

Pharmacological action: unknown
Organism class: human
UniProt ID: P01850 Link_out
Gene: TRBC1 Link_out
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

5. HLA class I histocompatibility antigen, A-2 alpha chain

Pharmacological action: unknown

Involved in the presentation of foreign antigens to the immune system

Organism class: human
UniProt ID: P01892 Link_out
Gene: HLA-A
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:21