Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04525"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids and Derivatives
Alpha Amino Acid Amides
Phenoxyacetic Acid Derivatives
Amphetamines and Derivatives
Phenylpropylamines
Salicylic Acids
Benzoic Acids
Tricarboxylic Acids and Derivatives
Phenol Ethers
Benzoyl Derivatives
Alkyl Aryl Ethers
Secondary Carboxylic Acid Amides
Polyols
Polyamines
Carboxylic Acids
Enolates
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
phenoxyacetate
salicylic acid or derivative
alpha-amino acid or derivative
phenylpropylamine
amphetamine or derivative
salicylic acid
benzoic acid or derivative
benzoic acid
tricarboxylic acid derivative
phenol ether
benzoyl
alkyl aryl ether
benzene
carboxamide group
secondary carboxylic acid amide
polyol
carboxylic acid
ether
polyamine
enolate
amine
organonitrogen compound
logP
1.13
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
9.10e-03 g/l
ALOGPS
logP
2
ChemAxon
IUPAC Name
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid
ChemAxon
Traditional IUPAC Name
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid
ChemAxon
Molecular Weight
599.6289
ChemAxon
Monoisotopic Weight
599.247894419
ChemAxon
SMILES
CCCCCNC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CCC(O)=O
ChemAxon
Molecular Formula
C30H37N3O10
ChemAxon
InChI
InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m1/s1
ChemAxon
InChIKey
InChIKey=PUAJYWYRZTYQKS-DHIUTWEWSA-N
ChemAxon
Polar Surface Area (PSA)
208.43
ChemAxon
Refractivity
152.37
ChemAxon
Polarizability
60.88
ChemAxon
Rotatable Bond Count
19
ChemAxon
H Bond Acceptor Count
10
ChemAxon
H Bond Donor Count
6
ChemAxon
pKa (strongest acidic)
2.99
ChemAxon
pKa (strongest basic)
-1.7
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936999
PubChem Substance
46506542
BindingDB
13611
PDB
INX
BE0000623
Tyrosine-protein phosphatase non-receptor type 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
Tyrosine-protein phosphatase non-receptor type 1
Involved in protein tyrosine phosphatase activity
May play an important role in CKII- and p60c-src-induced signal transduction cascades
PTPN1
20q13.1-q13.2
Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side
409-431
6.21
49967.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9642
GenAtlas
PTPN1
GeneCards
PTPN1
GenBank Gene Database
M31724
GenBank Protein Database
190742
UniProtKB
P18031
UniProt Accession
PTN1_HUMAN
EC 3.1.3.48
Protein-tyrosine phosphatase 1B
PTP-1B
>Tyrosine-protein phosphatase non-receptor type 1
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH
QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK
CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP
DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD
PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE
PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG
IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT
AGAYLCYRFLFNSNT
>1308 bp
ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC
CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC
AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT
CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT
TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG
GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA
TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG
AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG
GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT
GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG
TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC
AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC
CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG
ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC
ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG
CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC
AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG
GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC
ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA
GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC
CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG
GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG
PF00102
Y_phosphatase
function
protein tyrosine phosphatase activity
function
hydrolase activity
function
hydrolase activity, acting on ester bonds
function
phosphoric ester hydrolase activity
function
phosphoric monoester hydrolase activity
function
phosphoprotein phosphatase activity
function
catalytic activity
process
metabolism
process
protein amino acid dephosphorylation
process
macromolecule metabolism
process
biopolymer metabolism
process
biopolymer modification
process
protein modification
process
physiological process
"
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| 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