Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02371"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid"
|
| rdf:type | |
| drugbank:description |
"
7365-44-8
experimental
This compound belongs to the sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R ≠H).
Sulfonic Acids
Organic Compounds
Organic Acids and Derivatives
Sulfonic Acids and Derivatives
Sulfonic Acids
Sulfonyls
Organic Sulfites
Polyols
1,2-Aminoalcohols
Primary Alcohols
Dialkylamines
Polyamines
1,2-aminoalcohol
polyol
polyamine
secondary amine
primary alcohol
secondary aliphatic amine
amine
alcohol
organonitrogen compound
logP
-2.3
ALOGPS
logS
-0.98
ALOGPS
Water Solubility
2.40e+01 g/l
ALOGPS
logP
-4.5
ChemAxon
IUPAC Name
2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid
ChemAxon
Traditional IUPAC Name
2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethanesulfonic acid
ChemAxon
Molecular Weight
229.251
ChemAxon
Monoisotopic Weight
229.062007907
ChemAxon
SMILES
OCC(CO)(CO)NCCS(O)(=O)=O
ChemAxon
Molecular Formula
C6H15NO6S
ChemAxon
InChI
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
ChemAxon
InChIKey
InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
127.09
ChemAxon
Refractivity
47.82
ChemAxon
Polarizability
21.22
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
-1.5
ChemAxon
pKa (strongest basic)
8.06
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
ChEBI
292
PubChem Compound
81831
PubChem Substance
46506869
KEGG Compound
C05353
ChemSpider
73842
PDB
NES
BE0001529
Complement C1s subcomponent
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
Complement C1s subcomponent
Involved in calcium ion binding
C1s B chain is a serine protease that combines with C1q and C1s to form C1, the first component of the classical pathway of the complement system. C1r activates C1s so that it can, in turn, activate C2 and C4
C1S
12p13
Cytoplasmic
None
4.59
76685.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1247
GenAtlas
C1S
GeneCards
C1S
GenBank Gene Database
X06596
GenBank Protein Database
763110
UniProtKB
P09871
UniProt Accession
C1S_HUMAN
C1 esterase
Complement C1s subcomponent precursor
EC 3.4.21.42
>Complement C1s subcomponent precursor
MWCIVLFSLLAWVYAEPTMYGEILSPNYPQAYPSEVEKSWDIEVPEGYGIHLYFTHLDIE
LSENCAYDSVQIISGDTEEGRLCGQRSSNNPHSPIVEEFQVPYNKLQVIFKSDFSNEERF
TGFAAYYVATDINECTDFVDVPCSHFCNNFIGGYFCSCPPEYFLHDDMKNCGVNCSGDVF
TALIGEIASPNYPKPYPENSRCEYQIRLEKGFQVVVTLRREDFDVEAADSAGNCLDSLVF
VAGDRQFGPYCGHGFPGPLNIETKSNALDIIFQTDLTGQKKGWKLRYHGDPMPCPKEDTP
NSVWEPAKAKYVFRDVVQITCLDGFEVVEGRVGATSFYSTCQSNGKWSNSKLKCQPVDCG
IPESIENGKVEDPESTLFGSVIRYTCEEPYYYMENGGGGEYHCAGNGSWVNEVLGPELPK
CVPVCGVPREPFEEKQRIIGGSDADIKNFPWQVFFDNPWAGGALINEYWVLTAAHVVEGN
REPTMYVGSTSVQTSRLAKSKMLTPEHVFIHPGWKLLEVPEGRTNFDNDIALVRLKDPVK
MGPTVSPICLPGTSSDYNLMDGDLGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVKV
EKPTADAEAYVFTPNMICAGGEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCG
TYGLYTRVKNYVDWIMKTMQENSTPRED
>2067 bp
ATGTGGTGCATTGTCCTGTTTTCACTTTTGGCATGGGTTTATGCTGAGCCTACCATGTAT
GGGGAGATCCTGTCCCCTAACTATCCTCAGGCATATCCCAGTGAGGTAGAGAAATCTTGG
GACATAGAAGTTCCTGAAGGGTATGGGATTCACCTCTACTTCACCCATCTGGACATTGAG
CTGTCAGAGAACTGTGCGTATGACTCAGTGCAGATAATCTCAGGAGACACTGAAGAAGGG
AGGCTCTGTGGACAGAGGAGCAGTAACAATCCCCACTCTCCAATTGTGGAAGAGTTCCAA
GTCCCATACAACAAACTCCAGGTGATCTTTAAGTCAGACTTTTCCAATGAAGAGCGTTTT
ACGGGGTTTGCTGCATACTATGTTGCCACAGACATAAATGAATGCACAGATTTTGTAGAT
GTCCCTTGTAGCCACTTCTGCAACAATTTCATTGGTGGTTACTTCTGCTCCTGCCCCCCG
GAATATTTCCTCCATGATGACATGAAGAATTGCGGAGTTAATTGCAGTGGGGATGTATTC
ACTGCACTGATTGGGGAGATTGCAAGTCCCAATTATCCCAAACCATATCCAGAGAACTCA
AGGTGTGAATACCAGATCCGGTTGGAGAAAGGGTTCCAAGTGGTGGTGACCTTGCGGAGA
GAAGATTTTGATGTGGAAGCAGCTGACTCAGCGGGAAACTGCCTTGACAGTTTAGTTTTT
GTTGCAGGAGATCGGCAATTTGGTCCTTACTGTGGTCATGGATTCCCTGGGCCTCTAAAT
ATTGAAACCAAGAGTAATGCTCTTGATATCATCTTCCAAACTGATCTAACAGGGCAAAAA
AAGGGCTGGAAACTTCGCTATCATGGAGATCCAATGCCCTGCCCTAAGGAAGACACTCCC
AATTCTGTTTGGGAGCCTGCGAAGGCAAAATATGTCTTTAGAGATGTGGTGCAGATAACC
TGTCTGGATGGGTTTGAAGTTGTGGAGGGACGTGTTGGTGCAACATCTTTCTATTCGACT
TGTCAAAGCAATGGAAAGTGGAGTAATTCCAAACTGAAATGTCAACCTGTGGACTGTGGC
ATTCCTGAATCCATTGAGAATGGTAAAGTTGAAGACCCAGAGAGCACTTTGTTTGGTTCT
GTCATCCGCTACACTTGTGAGGAGCCATATTACTACATGGAAAATGGAGGAGGTGGGGAG
TATCACTGTGCTGGTAACGGGAGCTGGGTGAATGAGGTGCTGGGCCCGGAGCTGCCGAAA
TGTGTTCCAGTCTGTGGAGTCCCCAGAGAACCCTTTGAAGAAAAACAGAGGATAATTGGA
GGATCCGATGCAGATATTAAAAACTTCCCCTGGCAAGTCTTCTTTGACAACCCATGGGCT
GGTGGAGCGCTCATTAATGAGTACTGGGTGCTGACGGCTGCTCATGTTGTGGAGGGAAAC
AGGGAGCCAACAATGTATGTTGGGTCCACCTCAGTGCAGACCTCACGGCTGGCAAAATCC
AAGATGCTCACTCCTGAGCATGTGTTTATTCATCCGGGATGGAAGCTGCTGGAAGTCCCA
GAAGGACGAACCAATTTTGATAATGACATTGCACTGGTGCGGCTGAAAGACCCAGTGAAA
ATGGGACCCACCGTCTCTCCCATCTGCCTACCAGGCACCTCTTCCGACTACAACCTCATG
GATGGGGACCTGGGACTGATCTCAGGCTGGGGCCGAACAGAGAAGAGAGATCGTGCTGTT
CGCCTCAAGGCGGCAAGGTTACCTGTAGCTCCTTTAAGAAAATGCAAAGAAGTGAAAGTG
GAGAAACCCACAGCAGATGCAGAGGCCTATGTTTTCACTCCTAACATGATCTGTGCTGGA
GGAGAGAAGGGCATGGATAGCTGTAAAGGGGACAGTGGTGGGGCCTTTGCTGTACAGGAT
CCCAATGACAAGACCAAATTCTACGCAGCTGGCCTGGTGTCCTGGGGGCCCCAGTGTGGG
ACCTATGGGCTCTACACACGGGTAAAGAACTATGTTGACTGGATAATGAAGACTATGCAG
GAAAATAGCACCCCCCGTGAGGACTAA
PF00008
EGF
PF00089
Trypsin
PF00084
Sushi
PF00431
CUB
component
extracellular region
function
catalytic activity
function
serine-type endopeptidase activity
function
hydrolase activity
function
ion binding
function
cation binding
function
calcium ion binding
function
binding
function
peptidase activity
function
endopeptidase activity
process
metabolism
process
proteolysis
process
macromolecule metabolism
process
response to stimulus
process
response to biotic stimulus
process
defense response
process
protein metabolism
process
immune response
process
cellular protein metabolism
process
humoral immune response
process
complement activation
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object