Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06989"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Sulfanilides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Sulfanilides
Fatty Acid Esters
Dicarboxylic Acids and Derivatives
Organic Sulfites
Organic Sulfuric Acids and Derivatives
Carboxylic Acid Esters
Enolates
Ethers
Polyamines
fatty acid ester
dicarboxylic acid derivative
organic sulfite
sulfuric acid derivative
carboxylic acid ester
carboxylic acid derivative
polyamine
ether
enolate
amine
organonitrogen compound
logP
1.37
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
6.57e-03 g/l
ALOGPS
logP
2.71
ChemAxon
IUPAC Name
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
ChemAxon
Traditional IUPAC Name
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
ChemAxon
Molecular Weight
407.438
ChemAxon
Monoisotopic Weight
407.103872721
ChemAxon
SMILES
COC(=O)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OC
ChemAxon
Molecular Formula
C19H21NO7S
ChemAxon
InChI
InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
ChemAxon
InChIKey
InChIKey=SUACYXRSGYYBGT-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
119
ChemAxon
Refractivity
100.92
ChemAxon
Polarizability
40.11
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
-1.4
ChemAxon
pKa (strongest basic)
-6.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
6914659
PubChem Substance
99443460
ChemSpider
5290537
PDB
2UN
BE0003769
Receptor-type tyrosine-protein phosphatase beta
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
Receptor-type tyrosine-protein phosphatase beta
Involved in protein binding
Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate
PTPRB
12q15-q21
Membrane
1622-1642
7.72
224266.7
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:9665
GeneCards
PTPRB
GenBank Gene Database
X54131
GenBank Protein Database
35788
UniProtKB
P23467
UniProt Accession
PTPRB_HUMAN
Protein-tyrosine phosphatase beta
R-PTP-beta
>Receptor-type tyrosine-protein phosphatase beta
MLSHGAGLALWITLSLLQTGLAEPERCNFTLAESKASSHSVSIQWRILGSPCNFSLIYSS
DTLGAALCPTFRIDNTTYGCNLQDLQAGTIYNFKIISLDEERTVVLQTDPLPPARFGVSK
EKTTSTGLHVWWTPSSGKVTSYEVQLFDENNQKIQGVQIQESTSWNEYTFFNLTAGSKYN
IAITAVSGGKRSFSVYTNGSTVPSPVKDIGISTKANSLLISWSHGSGNVERYRLMLMDKG
ILVHGGVVDKHATSYAFHGLSPGYLYNLTVMTEAAGLQNYRWKLVRTAPMEVSNLKVTND
GSLTSLKVKWQRPPGNVDSYNITLSHKGTIKESRVLAPWITETHFKELVPGRLYQVTVSC
VSGELSAQKMAVGRTFPDKVANLEANNNGRMRSLVVSWSPPAGDWEQYRILLFNDSVVLL
NITVGKEETQYVMDDTGLVPGRQYEVEVIVESGNLKNSERCQGRTVPLAVLQLRVKHANE
TSLSIMWQTPVAEWEKYIISLADRDLLLIHKSLSKDAKEFTFTDLVPGRKYMATVTSISG
DLKNSSSVKGRTVPAQVTDLHVANQGMTSSLFTNWTQAQGDVEFYQVLLIHENVVIKNES
ISSETSRYSFHSLKSGSLYSVVVTTVSGGISSRQVVVEGRTVPSSVSGVTVNNSGRNDYL
SVSWLVAPGDVDNYEVTLSHDGKVVQSLVIAKSVRECSFSSLTPGRLYTVTITTRSGKYE
NHSFSQERTVPDKVQGVSVSNSARSDYLRVSWVHATGDFDHYEVTIKNKNNFIQTKSIPK
SENECVFVQLVPGRLYSVTVTTKSGQYEANEQGNGRTIPEPVKDLTLRNRSTEDLHVTWS
GANGDVDQYEIQLLFNDMKVFPPFHLVNTATEYRFTSLTPGRQYKILVLTISGDVQQSAF
IEGFTVPSAVKNIHISPNGATDSLTVNWTPGGGDVDSYTVSAFRHSQKVDSQTIPKHVFE
HTFHRLEAGEQYQIMIASVSGSLKNQINVVGRTVPASVQGVIADNAYSSYSLIVSWQKAA
GVAERYDILLLTENGILLRNTSEPATTKQHKFEDLTPGKKYKIQILTVSGGLFSKEAQTE
GRTVPAAVTDLRITENSTRHLSFRWTASEGELSWYNIFLYNPDGNLQERAQVDPLVQSFS
FQNLLQGRMYKMVIVTHSGELSNESFIFGRTVPASVSHLRGSNRNTTDSLWFNWSPASGD
FDFYELILYNPNGTKKENWKDKDLTEWRFQGLVPGRKYVLWVVTHSGDLSNKVTAESRTA
PSPPSLMSFADIANTSLAITWKGPPDWTDYNDFELQWLPRDALTVFNPYNNRKSEGRIVY
GLRPGRSYQFNVKTVSGDSWKTYSKPIFGSVRTKPDKIQNLHCRPQNSTAIACSWIPPDS
DFDGYSIECRKMDTQEVEFSRKLEKEKSLLNIMMLVPHKRYLVSIKVQSAGMTSEVVEDS
TITMIDRPPPPPPHIRVNEKDVLISKSSINFTVNCSWFSDTNGAVKYFTVVVREADGSDE
LKPEQQHPLPSYLEYRHNASIRVYQTNYFASKCAENPNSNSKSFNIKLGAEMESLGGKRD
PTQQKFCDGPLKPHTAYRISIRAFTQLFDEDLKEFTKPLYSDTFFSLPITTESEPLFGAI
EGVSAGLFLIGMLVAVVALLICRQKVSHGRERPSARLSIRRDRPLSVHLNLGQKGNRKTS
CPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYD
ATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVM
VTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLI
RHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRI
LQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRSEQENPLFPI
YENVNPEYHRDPVYSRH
>5994 bp
ATGCTGAGCCATGGAGCCGGGTTGGCCTTGTGGATCACACTGAGCCTGCTGCAGACTGGA
CTGGCGGAGCCAGAGAGATGTAACTTCACCCTGGCGGAGTCCAAGGCCTCCAGCCATTCT
GTGTCTATCCAGTGGAGAATTTTGGGCTCACCCTGTAACTTTAGCCTCATCTATAGCAGT
GACACCCTGGGGGCCGCGTTGTGCCCTACCTTTCGGATAGACAACACCACATACGGATGT
AACCTTCAAGATTTACAAGCAGGAACCATCTATAACTTCAAGATTATTTCTCTGGATGAA
GAGAGAACTGTGGTCTTGCAAACAGATCCTTTACCTCCTGCTAGGTTTGGAGTCAGTAAA
GAGAAGACGACTTCAACCGGCTTGCATGTTTGGTGGACTCCTTCTTCCGGAAAAGTCACC
TCATATGAGGTGCAATTATTTGATGAAAATAACCAAAAGATACAGGGGGTTCAAATTCAA
GAAAGTACTTCATGGAATGAATACACTTTTTTCAATCTCACTGCTGGTAGTAAATACAAT
ATTGCCATCACAGCTGTTTCTGGAGGAAAACGTTCTTTTTCAGTTTATACCAATGGATCA
ACAGTGCCATCTCCAGTGAAAGATATTGGTATTTCCACAAAAGCCAATTCTCTCCTGATT
TCCTGGTCCCATGGTTCTGGGAATGTGGAACGATACCGGCTGATGCTAATGGATAAAGGG
ATCCTAGTTCATGGCGGTGTTGTGGACAAACATGCTACTTCCTATGCTTTTCACGGGCTG
TCCCCTGGCTACCTCTACAACCTCACTGTTATGACTGAGGCTGCAGGGCTGCAAAACTAC
AGGTGGAAACTAGTCAGGACAGCCCCCATGGAAGTCTCAAATCTGAAGGTGACAAATGAT
GGCAGTTTGACCTCTCTAAAAGTCAAATGGCAAAGACCTCCTGGAAATGTGGATTCTTAC
AATATCACCCTGTCTCACAAAGGGACCATCAAGGAATCCAGAGTATTAGCACCTTGGATT
ACTGAAACTCACTTTAAAGAGTTAGTCCCCGGTCGACTTTATCAAGTTACTGTCAGCTGT
GTCTCTGGTGAACTGTCTGCTCAGAAGATGGCAGTGGGCAGAACATTTCCAGACAAAGTT
GCAAACCTGGAGGCAAACAATAATGGCAGGATGAGGTCTCTTGTAGTGAGCTGGTCGCCC
CCTGCTGGAGACTGGGAGCAGTATCGGATCCTACTCTTCAATGATTCTGTGGTGCTGCTC
AACATCACTGTGGGAAAGGAAGAAACACAGTATGTCATGGATGACACGGGGCTCGTACCG
GGAAGACAGTATGAGGTGGAAGTCATTGTTGAGAGTGGAAATTTGAAGAATTCTGAGCGT
TGCCAAGGCAGGACAGTCCCCCTGGCTGTCCTCCAGCTTCGTGTCAAACATGCCAATGAA
ACCTCACTGAGTATCATGTGGCAGACCCCTGTAGCAGAATGGGAGAAATACATCATTTCC
CTAGCTGACAGAGACCTCTTACTGATCCACAAGTCACTCTCCAAAGATGCCAAAGAATTC
ACTTTTACTGACCTGGTGCCTGGACGAAAATACATGGCTACAGTCACCAGTATTAGTGGA
GACTTAAAAAATTCCTCTTCAGTAAAAGGAAGAACAGTGCCTGCCCAAGTGACTGACTTG
CATGTGGCCAACCAAGGAATGACCAGTAGTCTGTTTACTAACTGGACCCAGGCACAAGGA
GACGTAGAATTTTACCAAGTCTTACTGATCCATGAAAATGTGGTCATTAAAAATGAAAGC
ATCTCCAGTGAGACCAGCAGATACAGCTTCCACTCTCTCAAGTCCGGCAGCCTGTACTCC
GTGGTGGTAACAACAGTGAGTGGAGGGATCTCTTCCCGACAAGTGGTTGTGGAGGGAAGA
ACAGTCCCTTCCAGTGTGAGTGGAGTAACGGTGAACAATTCCGGTCGTAATGACTACCTC
AGCGTTTCCTGGCTCGTGGCGCCCGGAGATGTGGATAACTATGAGGTAACATTGTCTCAT
GACGGCAAGGTGGTTCAGTCCCTTGTCATTGCCAAGTCTGTCAGAGAATGTTCCTTCAGC
TCCCTCACCCCAGGCCGCCTCTACACCGTGACCATAACTACAAGGAGTGGCAAGTATGAA
AATCACTCCTTCAGCCAAGAGCGGACAGTGCCTGACAAAGTCCAGGGAGTCAGTGTTAGC
AACTCAGCCAGGAGTGACTATTTAAGGGTATCCTGGGTGCATGCCACTGGAGACTTTGAT
CACTATGAAGTCACCATTAAAAACAAAAACAACTTCATTCAAACTAAAAGCATTCCCAAG
TCAGAAAACGAATGTGTATTTGTTCAGCTAGTCCCTGGACGGTTGTACAGTGTCACTGTT
ACTACAAAAAGTGGACAATATGAAGCCAATGAACAAGGGAATGGGAGAACAATTCCAGAG
CCTGTTAAGGATCTAACATTGCGCAACAGGAGCACTGAGGACTTGCATGTGACTTGGTCA
GGAGCTAATGGGGATGTCGACCAATATGAGATCCAGCTGCTCTTCAATGACATGAAAGTA
TTTCCTCCTTTTCACCTTGTAAATACCGCAACCGAGTATCGATTTACTTCCCTAACACCA
GGCCGCCAATACAAAATTCTTGTCTTGACGATTAGCGGGGATGTACAGCAGTCAGCCTTC
ATTGAGGGCTTCACAGTTCCTAGTGCTGTCAAAAATATTCACATTTCTCCCAATGGAGCA
ACAGATAGCCTGACGGTGAACTGGACTCCTGGTGGGGGAGACGTTGATTCCTACACGGTG
TCGGCATTCAGGCACAGTCAAAAGGTTGACTCTCAGACTATTCCCAAGCACGTCTTTGAG
CACACGTTCCACAGACTGGAGGCCGGGGAGCAGTACCAGATCATGATTGCCTCAGTCAGC
GGGTCCCTGAAGAATCAGATAAATGTGGTTGGGCGGACAGTTCCAGCATCTGTCCAAGGA
GTAATTGCAGACAATGCATACAGCAGTTATTCCTTAATAGTAAGTTGGCAAAAAGCTGCT
GGTGTGGCAGAAAGATATGATATCCTGCTTCTAACTGAAAATGGAATCCTTCTGCGCAAC
ACATCAGAGCCAGCCACCACTAAGCAACACAAATTTGAAGATCTAACACCAGGCAAGAAA
TACAAGATACAGATCCTAACTGTCAGTGGAGGCCTCTTTAGCAAGGAAGCCCAGACTGAA
GGCCGAACAGTCCCAGCAGCTGTCACCGACCTGAGGATCACAGAGAACTCCACCAGGCAC
CTGTCCTTCCGCTGGACCGCCTCAGAGGGGGAGCTCAGCTGGTACAACATCTTTTTGTAC
AACCCAGATGGGAATCTCCAGGAGAGAGCTCAAGTTGACCCACTAGTCCAGAGCTTCTCT
TTCCAGAACTTGCTACAAGGCAGAATGTACAAGATGGTGATTGTAACTCACAGTGGGGAG
CTGTCTAATGAGTCTTTCATATTTGGTAGAACAGTCCCAGCCTCTGTGAGTCATCTCAGG
GGGTCCAATCGGAACACGACAGACAGCCTTTGGTTCAACTGGAGTCCAGCCTCTGGGGAC
TTTGACTTTTATGAGCTGATTCTCTATAATCCCAATGGCACAAAGAAGGAAAACTGGAAA
GACAAGGACCTGACGGAGTGGCGGTTTCAAGGCCTTGTTCCTGGAAGGAAGTACGTGCTG
TGGGTGGTAACTCACAGTGGAGATCTCAGCAATAAAGTCACAGCGGAGAGCAGAACAGCT
CCAAGTCCTCCCAGTCTTATGTCATTTGCTGACATTGCAAACACATCCTTGGCCATCACG
TGGAAAGGGCCCCCAGACTGGACAGACTACAACGACTTTGAGCTGCAGTGGTTGCCCAGA
GATGCACTTACTGTCTTCAACCCCTACAACAACAGAAAATCAGAAGGACGCATTGTGTAT
GGTCTTCGTCCAGGGAGATCCTATCAATTCAACGTCAAGACTGTCAGTGGTGATTCCTGG
AAAACTTACAGCAAACCAATTTTTGGATCTGTGAGGACAAAGCCTGACAAGATACAAAAC
CTGCATTGCCGGCCTCAGAACTCCACGGCCATTGCCTGTTCTTGGATCCCTCCTGATTCT
GACTTTGATGGTTATAGTATTGAATGCCGGAAAATGGACACCCAAGAAGTTGAGTTTTCC
AGAAAGCTGGAGAAAGAAAAATCTCTGCTCAACATCATGATGCTAGTGCCCCATAAGAGG
TACCTGGTGTCCATCAAAGTGCAGTCGGCCGGCATGACCAGCGAGGTGGTTGAAGACAGC
ACTATCACAATGATAGACCGCCCCCCTCCTCCACCCCCACACATTCGTGTGAATGAAAAG
GATGTGCTAATTAGCAAGTCTTCCATCAACTTTACTGTCAACTGCAGCTGGTTCAGCGAC
ACCAATGGAGCTGTGAAATACTTCACAGTGGTGGTGAGAGAGGCTGATGGCAGTGATGAG
CTGAAGCCAGAACAGCAGCACCCTCTCCCTTCCTACCTGGAGTACAGGCACAATGCCTCC
ATTCGGGTGTATCAGACTAATTATTTTGCCAGCAAATGTGCCGAAAATCCTAACAGCAAC
TCCAAGAGTTTTAACATTAAGCTTGGAGCAGAGATGGAGAGCTTAGGTGGAAAACGCGAT
CCCACTCAGCAAAAATTCTGTGATGGACCACTGAAGCCACACACTGCCTACAGAATCAGC
ATTCGAGCTTTTACACAGCTCTTTGATGAGGACCTGAAGGAATTCACAAAGCCACTCTAT
TCAGACACATTTTTTTCTTTACCCATCACTACTGAATCAGAGCCCTTGTTTGGAGCTATT
GAAGGTGTGAGTGCTGGTCTGTTTTTAATTGGCATGCTAGTGGCTGTTGTTGCCTTATTG
ATCTGCAGACAGAAAGTGAGCCATGGTCGAGAAAGACCCTCTGCCCGTCTGAGCATTCGT
AGGGATCGACCATTATCTGTCCACTTAAACCTGGGCCAGAAAGGTAACCGGAAAACTTCT
TGTCCAATAAAAATAAATCAGTTTGAAGGGCATTTCATGAAGCTACAGGCTGACTCCAAC
TACCTTCTATCCAAGGAATACGAGGAGTTAAAAGACGTGGGCCGAAACCAGTCATGTGAC
ATTGCACTCTTGCCGGAGAATAGAGGGAAAAATCGATACAACAATATATTGCCCTATGAT
GCCACGCGAGTGAAGCTCTCCAATGTAGATGATGATCCTTGCTCTGACTACATCAATGCC
AGCTACATCCCTGGCAACAACTTCAGAAGAGAATACATTGTCACTCAGGGACCGCTTCCT
GGCACCAAGGATGACTTCTGGAAAATGGTGTGGGAACAAAACGTTCACAACATCGTCATG
GTGACCCAGTGTGTTGAGAAGGGCCGAGTAAAGTGTGACCATTACTGGCCAGCGGACCAG
GATTCCCTCTACTATGGGGACCTCATCCTGCAGATGCTCTCAGAGTCCGTCCTGCCTGAG
TGGACCATCCGGGAGTTTAAGATATGCGGTGAGGAACAGCTTGATGCACACAGACTCATC
CGCCACTTTCACTATACGGTGTGGCCAGACCATGGAGTCCCAGAAACCACCCAGTCTCTG
ATCCAGTTTGTGAGAACTGTCAGGGACTACATCAACAGAAGCCCGGGTGCTGGGCCCACT
GTGGTGCACTGCAGTGCTGGTGTGGGTAGGACTGGAACCTTTATTGCATTGGACCGAATC
CTCCAGCAGTTAGACTCCAAAGACTCTGTGGACATTTATGGAGCAGTGCACGACCTAAGA
CTTCACAGGGTTCACATGGTCCAGACTGAGTGTCAGTATGTCTACCTACATCAGTGTGTA
AGAGATGTCCTCAGAGCAAGAAAGCTACGGAGTGAACAAGAAAACCCCTTGTTTCCAATC
TATGAAAATGTGAATCCAGAGTATCACAGAGATCCAGTCTATTCAAGGCATTGA
PF00041
fn3
PF00102
Y_phosphatase
function
hydrolase activity, acting on ester bonds
function
phosphoric ester hydrolase activity
function
phosphoric monoester hydrolase activity
function
phosphoprotein phosphatase activity
function
catalytic activity
function
protein tyrosine phosphatase activity
function
hydrolase activity
process
biopolymer metabolism
process
biopolymer modification
process
protein modification
process
physiological process
process
metabolism
process
protein amino acid dephosphorylation
process
macromolecule metabolism
"
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object