DrugBank: Beta-Mercaptoethanol (DB03345)

targets (10)

Identification

Name

Beta-Mercaptoethanol

Accession Number

DB03345 (DB03131, EXPT02882)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

2-Sulfhydryl-Ethanol

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

60-24-2

Weight

Average: 78.133
Monoisotopic: 78.013935504

Chemical Formula

C₂H₆OS

InChI Key

InChIKey=DGVVWUTYPXICAM-UHFFFAOYSA-N

InChI

InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

Plain Text

IUPAC Name

2-sulfanylethan-1-ol

SMILES

OCCS

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	< 25 °C	PhysProp
boiling point	158 °C	PhysProp
water solubility	1E+006 mg/L	MERCK INDEX (1996)
pKa	9.72 (at 25 °C)	SERGEANT,EP & DEMPSEY,B (1979)

Predicted Properties

Property	Value	Source
water solubility	2.92e+01 g/l	ALOGPS
logP	0.11	ALOGPS
logP	-0.11	ChemAxon
logS	-0.43	ALOGPS
pKa (strongest acidic)	9.97	ChemAxon
pKa (strongest basic)	-2.5	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	1	ChemAxon
hydrogen donor count	2	ChemAxon
polar surface area	20.23	ChemAxon
rotatable bond count	1	ChemAxon
refractivity	20.74	ChemAxon
polarizability	8.19	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C00928
PubChem Compound	1567
PubChem Substance	46506852
BindingDB	7971
ChEBI	41218
ChEMBL	41218
HET	SEO

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1QMJ

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Lysozyme Pharmacological action: unknown Helps to release the mature phage particles from the cell wall by breaking down the peptidoglycan Organism class: viral UniProt ID: P00720 Gene: E Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed 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 2. Lactoylglutathione lyase Pharmacological action: unknown Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione Organism class: human UniProt ID: Q04760 Gene: GLO1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed 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. Pyridoxine-5'-phosphate oxidase Pharmacological action: unknown Oxidizes PNP and PMP into pyridoxal 5'-phosphate (PLP) Organism class: human UniProt ID: Q9NVS9 Gene: PNPO Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed 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 4. Glucose--fructose oxidoreductase Pharmacological action: unknown D-glucose + D-fructose = D-gluconolactone + D- glucitol Organism class: bacterial UniProt ID: Q07982 Gene: gfo Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed 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 5. Alpha-1-antitrypsin Pharmacological action: unknown Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin Organism class: human UniProt ID: P01009 Gene: SERPINA1 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed 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 6. Galectin-1 Pharmacological action: unknown Organism class: human UniProt ID: P09382 Gene: LGALS1 SNPs: SNPJam Report References: 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 7. Protein ninB Pharmacological action: unknown Organism class: viral UniProt ID: P03765 Gene: ninB Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report 8. Polycomb protein SCMH1 Pharmacological action: unknown Organism class: human UniProt ID: Q96GD3 Gene: SCMH1 SNPs: SNPJam Report References: 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 9. Pyridoxamine 5'-phosphate oxidase Pharmacological action: unknown Oxidizes PNP and PMP into pyridoxal 5'-phosphate (PLP) Organism class: bacterial UniProt ID: P0AFI7 Gene: pdxH Protein Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed 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 10. Endonuclease III Pharmacological action: unknown Organism class: bacterial UniProt ID: O25323 Gene: HP_0602 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report

Targets

1. Lysozyme

Pharmacological action: unknown

Helps to release the mature phage particles from the cell wall by breaking down the peptidoglycan

Organism class: viral
UniProt ID: P00720 Link_out

Gene: E
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
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

2. Lactoylglutathione lyase

Pharmacological action: unknown

Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione

Organism class: human
UniProt ID: Q04760 Link_out

Gene: GLO1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
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. Pyridoxine-5'-phosphate oxidase

Pharmacological action: unknown

Oxidizes PNP and PMP into pyridoxal 5'-phosphate (PLP)

Organism class: human
UniProt ID: Q9NVS9 Link_out

Gene: PNPO Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
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

4. Glucose--fructose oxidoreductase

Pharmacological action: unknown

D-glucose + D-fructose = D-gluconolactone + D- glucitol

Organism class: bacterial
UniProt ID: Q07982 Link_out

Gene: gfo
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
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

5. Alpha-1-antitrypsin

Pharmacological action: unknown

Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin

Organism class: human
UniProt ID: P01009 Link_out

Gene: SERPINA1 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
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

6. Galectin-1

Pharmacological action: unknown
Organism class: human
UniProt ID: P09382 Link_out

Gene: LGALS1
SNPs: SNPJam Report Link_out

References:

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

7. Protein ninB

Pharmacological action: unknown
Organism class: viral
UniProt ID: P03765 Link_out

Gene: ninB
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

8. Polycomb protein SCMH1

Pharmacological action: unknown
Organism class: human
UniProt ID: Q96GD3 Link_out

Gene: SCMH1
SNPs: SNPJam Report Link_out

References:

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

9. Pyridoxamine 5'-phosphate oxidase

Pharmacological action: unknown

Oxidizes PNP and PMP into pyridoxal 5'-phosphate (PLP)

Organism class: bacterial
UniProt ID: P0AFI7 Link_out

Gene: pdxH
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
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

10. Endonuclease III

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: O25323 Link_out

Gene: HP_0602
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:22