Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02337"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Polyols
Thioethers
Enolates
Polyamines
Carboxylic Acids
Monoalkylamines
dicarboxylic acid derivative
polyol
enolate
polyamine
thioether
carboxylic acid
amine
primary amine
primary aliphatic amine
organonitrogen compound
logP
-1.6
ALOGPS
logS
-2.1
ALOGPS
Water Solubility
1.98e+00 g/l
ALOGPS
logP
-1.9
ChemAxon
IUPAC Name
5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid
ChemAxon
Traditional IUPAC Name
5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid
ChemAxon
Molecular Weight
235.301
ChemAxon
Monoisotopic Weight
235.087828727
ChemAxon
SMILES
N[C@@H](CCSCCCCC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C9H17NO4S
ChemAxon
InChI
InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
ChemAxon
InChIKey
InChIKey=BMONDXDFXRPNKQ-ZETCQYMHSA-N
ChemAxon
Polar Surface Area (PSA)
100.62
ChemAxon
Refractivity
57.78
ChemAxon
Polarizability
25.23
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
2.55
ChemAxon
pKa (strongest basic)
9.5
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
446994
PubChem Substance
46505551
ChemSpider
2757972
PDB
CBH
BE0000845
Betaine--homocysteine S-methyltransferase 1
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# 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":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Betaine--homocysteine S-methyltransferase 1
Amino acid transport and metabolism
Involved in the regulation of homocysteine metabolism. Converts betaine and homocysteine to dimethylglycine and methionine, respectively. This reaction is also required for the irreversible oxidation of choline
BHMT
5q13.1-q15
Cytoplasm
None
6.85
44971.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1047
GenAtlas
BHMT
GeneCards
BHMT
GenBank Gene Database
U50929
GenBank Protein Database
1522683
UniProtKB
Q93088
UniProt Accession
BHMT1_HUMAN
EC 2.1.1.5
>Betaine--homocysteine S-methyltransferase
MPPVGGKKAKKGILERLNAGEIVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLH
REFLRAGSNVMQTFTFYASEDKLENRGNYVLEKISGQEVNEAACDIARQVADEGDALVAG
GVSQTPSYLSCKSETEVKKVFLQQLEVFMKKNVDFLIAEYFEHVEEAVWAVETLIASGKP
VAATMCIGPEGDLHGVPPGECAVRLVKAGASIIGVNCHFDPTISLKTVKLMKEGLEAAQL
KAHLMSQPLAYHTPDCNKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCC
GFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWVRARARKEYWENLRIASG
RPYNPSMSKPDGWGVTKGTAELMQQKEATTEQQLKELFEKQKFKSQ
>1221 bp
ATGCCACCCGTTGGGGGCAAAAAGGCCAAGAAGGGCATCCTAGAACGTTTAAATGCTGGA
GAGATTGTGATTGGAGATGGAGGGTTTGTCTTTGCACTGGAGAAGAGGGGCTACGTAAAG
GCAGGACCCTGGACTCCTGAAGCTGCTGTGGAGCACCCAGAAGCAGTTCGCCAGCTTCAT
CGAGAGTTCCTCAGAGCTGGCTCAAACGTCATGCAGACCTTCACCTTCTATGCGAGTGAA
GACAAGCTGGAGAACAGGGGCAACTATGTCTTAGAGAAGATATCTGGGCAGGAAGTCAAT
GAAGCTGCTTGCGACATCGCCCGACAAGTGGCTGATGAAGGAGATGCTTTGGTAGCAGGA
GGAGTGAGTCAGACACCTTCATACCTTAGCTGCAAGAGTGAAACTGAAGTCAAAAAAGTA
TTTCTGCAACAGTTAGAGGTCTTTATGAAGAAGAACGTGGACTTCTTGATTGCAGAGTAT
TTTGAACACGTTGAAGAAGCTGTGTGGGCAGTTGAAACCTTGATAGCATCCGGTAAACCT
GTGGCAGCAACCATGTGCATTGGCCCAGAAGGAGATTTGCATGGCGTGCCCCCCGGCGAG
TGTGCAGTGCGCCTGGTGAAAGCAGGAGCATCCATCATTGGTGTGAACTGCCACTTTGAC
CCCACCATTAGTTTAAAAACAGTGAAGCTCATGAAGGAGGGCTTGGAGGCTGCCCAACTG
AAAGCTCACCTGATGAGCCAGCCCTTGGCTTACCACACTCCTGACTGCAACAAGCAGGGA
TTCATCGATCTCCCAGAATTCCCATTTGGACTGGAACCCAGAGTTGCCACCAGATGGGAT
ATTCAAAAATACGCCAGAGAGGCCTACAACCTGGGGGTCAGGTACATTGGCGGGTGCTGT
GGATTTGAGCCCTACCACATCAGGGCAATTGCAGAGGAGCTGGCCCCAGAAAGGGGCTTT
TTGCCACCAGCTTCAGAAAAACATGGCAGCTGGGGAAGTGGTTTGGACATGCACACCAAA
CCCTGGGTTAGAGCAAGGGCCAGGAAGGAATACTGGGAGAATCTTCGGATAGCCTCAGGC
CGGCCATACAACCCTTCAATGTCAAAGCCAGATGGCTGGGGAGTGACCAAAGGAACAGCC
GAGCTGATGCAGCAGAAAGAAGCCACAACTGAGCAGCAGCTGAAAGAGCTCTTTGAAAAA
CAAAAATTCAAATCACAGTAG
PF02574
S-methyl_trans
function
transferase activity, transferring one-carbon groups
function
methyltransferase activity
function
homocysteine S-methyltransferase activity
function
S-methyltransferase activity
function
catalytic activity
function
transferase activity
"
|
| rdfs:label |
"S-(D-Carboxybutyl)-L-Homocysteine"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object