Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06943"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Benzenesulfonamides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzenesulfonamides
Phenol Ethers
Alkyl Aryl Ethers
Sulfonyls
Pyrrolidines
Sulfonamides
Alkylthiols
Polyamines
phenol ether
alkyl aryl ether
sulfonamide
sulfonic acid derivative
sulfonyl
pyrrolidine
polyamine
ether
alkylthiol
organonitrogen compound
logP
3
ALOGPS
logS
-4.2
ALOGPS
Water Solubility
1.77e-02 g/l
ALOGPS
logP
2.26
ChemAxon
IUPAC Name
(3S)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrrolidine-3-thiol
ChemAxon
Traditional IUPAC Name
(3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol
ChemAxon
Molecular Weight
311.42
ChemAxon
Monoisotopic Weight
311.064984795
ChemAxon
SMILES
[H][C@]1(S)CCN(C1)S(=O)(=O)C1=CC=C(OCC#CC)C=C1
ChemAxon
Molecular Formula
C14H17NO3S2
ChemAxon
InChI
InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
ChemAxon
InChIKey
InChIKey=BLIQFUCBRCDFAI-ZDUSSCGKSA-N
ChemAxon
Polar Surface Area (PSA)
46.61
ChemAxon
Refractivity
82.57
ChemAxon
Polarizability
32.65
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
9.92
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
9861547
PubChem Substance
99443414
ChemSpider
8037243
PDB
283
BE0003754
Disintegrin and metalloproteinase domain-containing protein 17
Human
# 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":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Disintegrin and metalloproteinase domain-containing protein 17
Involved in integrin binding
Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Also involved in the activation of Notch pathway (By similarity)
ADAM17
2p25
Membrane
672-692
5.5
93020.2
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:195
GeneCards
ADAM17
GenBank Gene Database
U86755
GenBank Protein Database
1857673
UniProtKB
P78536
UniProt Accession
ADA17_HUMAN
ADAM 17
CD156b antigen
Snake venom-like protease
TNF-alpha convertase
TNF-alpha-converting enzyme
>Disintegrin and metalloproteinase domain-containing protein 17
MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDL
QTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVV
GEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQS
PKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMG
RGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNM
AKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANS
HGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL
AECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGN
SRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINA
TCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSC
KVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLS
INTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMD
SASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKD
PFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC
>2475 bp
ATGAGGCAGTCTCTCCTATTCCTGACCAGCGTGGTTCCTTTCGTGCTGGCGCCGCGACCT
CCGGATGACCCGGGCTTCGGCCCCCACCAGAGACTCGAGAAGCTTGATTCTTTGCTCTCA
GACTACGATATTCTCTCTTTATCTAATATCCAGCAGCATTCGGTAAGAAAAAGAGATCTA
CAGACTTCAACACATGTAGAAACACTACTAACTTTTTCAGCTTTGAAAAGGCATTTTAAA
TTATACCTGACATCAAGTACTGAACGTTTTTCACAAAATTTCAAGGTCGTGGTGGTGGAT
GGTAAAAACGAAAGCGAGTACACTGTAAAATGGCAGGACTTCTTCACTGGACACGTGGTT
GGTGAGCCTGACTCTAGGGTTCTAGCCCACATAAGAGATGATGATGTTATAATCAGAATC
AACACAGATGGGGCCGAATATAACATAGAGCCACTTTGGAGATTTGTTAATGATACCAAA
GACAAAAGAATGTTAGTTTATAAATCTGAAGATATCAAGAATGTTTCACGTTTGCAGTCT
CCAAAAGTGTGTGGTTATTTAAAAGTGGATAATGAAGAGTTGCTCCCAAAAGGGTTAGTA
GACAGAGAACCACCTGAAGAGCTTGTTCATCGAGTGAAAAGAAGAGCTGACCCAGATCCC
ATGAAGAACACGTGTAAATTATTGGTGGTAGCAGATCATCGCTTCTACAGATACATGGGC
AGAGGGGAAGAGAGTACAACTACAAATTACTTAATAGAGCTAATTGACAGAGTTGATGAC
ATCTATCGGAACACTTCATGGGATAATGCAGGTTTTAAAGGCTATGGAATACAGATAGAG
CAGATTCGCATTCTCAAGTCTCCACAAGAGGTAAAACCTGGTGAAAAGCACTACAACATG
GCAAAAAGTTACCCAAATGAAGAAAAGGATGCTTGGGATGTGAAGATGTTGCTAGAGCAA
TTTAGCTTTGATATAGCTGAGGAAGCATCTAAAGTTTGCTTGGCACACCTTTTCACATAC
CAAGATTTTGATATGGGAACTCTTGGATTAGCTTATGTTGGCTCTCCCAGAGCAAACAGC
CATGGAGGTGTTTGTCCAAAGGCTTATTATAGCCCAGTTGGGAAGAAAAATATCTATTTG
AATAGTGGTTTGACGAGCACAAAGAATTATGGTAAAACCATCCTTACAAAGGAAGCTGAC
CTGGTTACAACTCATGAATTGGGACATAATTTTGGAGCAGAACATGATCCGGATGGTCTA
GCAGAATGTGCCCCGAATGAGGACCAGGGAGGGAAATATGTCATGTATCCCATAGCTGTG
AGTGGCGATCACGAGAACAATAAGATGTTTTCAAACTGCAGTAAACAATCAATCTATAAG
ACCATTGAAAGTAAGGCCCAGGAGTGTTTTCAAGAACGCAGCAATAAAGTTTGTGGGAAC
TCGAGGGTGGATGAAGGAGAAGAGTGTGATCCTGGCATCATGTATCTGAACAACGACACC
TGCTGCAACAGCGACTGCACGTTGAAGGAAGGTGTCCAGTGCAGTGACAGGAACAGTCCT
TGCTGTAAAAACTGTCAGTTTGAGACTGCCCAGAAGAAGTGCCAGGAGGCGATTAATGCT
ACTTGCAAAGGCGTGTCCTACTGCACAGGTAATAGCAGTGAGTGCCCGCCTCCAGGAAAT
GCTGAAGATGACACTGTTTGCTTGGATCTTGGCAAGTGTAAGGATGGGAAATGCATCCCT
TTCTGCGAGAGGGAACAGCAGCTGGAGTCCTGTGCATGTAATGAAACTGACAACTCCTGC
AAGGTGTGCTGCAGGGACCTTTCTGGCCGCTGTGTGCCCTATGTCGATGCTGAACAAAAG
AACTTATTTTTGAGGAAAGGAAAGCCCTGTACAGTAGGATTTTGTGACATGAATGGCAAA
TGTGAGAAACGAGTACAGGATGTAATTGAACGATTTTGGGATTTCATTGACCAGCTGAGC
ATCAATACTTTTGGAAAGTTTTTAGCAGACAACATCGTTGGGTCTGTCCTGGTTTTCTCC
TTGATATTTTGGATTCCTTTCAGCATTCTTGTCCATTGTGTGGATAAGAAATTGGATAAA
CAGTATGAATCTCTGTCTCTGTTTCACCCCAGTAACGTCGAAATGCTGAGCAGCATGGAT
TCTGCATCGGTTCGCATTATCAAACCCTTTCCTGCGCCCCAGACTCCAGGCCGCCTGCAG
CCTGCCCCTGTGATCCCTTCGGCGCCAGCAGCTCCAAAACTGGACCACCAGAGAATGGAC
ACCATCCAGGAAGACCCCAGCACAGACTCACATATGGACGAGGATGGGTTTGAGAAGGAC
CCCTTCCCAAATAGCAGCACAGCTGCCAAGTCATTTGAGGATCTCACGGACCATCCGGTC
ACCAGAAGTGAAAAGGCTGCCTCCTTTAAACTGCAGCGTCAGAATCGTGTTGACAGCAAA
GAAACAGAGTGCTAA
PF01421
Reprolysin
PF00200
Disintegrin
component
extracellular matrix
component
extracellular matrix (sensu Metazoa)
function
catalytic activity
function
peptidase activity
function
hydrolase activity
function
endopeptidase activity
function
ion binding
function
metallopeptidase activity
function
cation binding
function
metalloendopeptidase activity
function
transition metal ion binding
function
zinc ion binding
function
binding
process
cellular protein metabolism
process
metabolism
process
macromolecule metabolism
process
proteolysis
process
physiological process
process
protein metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object