Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04318"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Tryptamines and Derivatives
Alpha Amino Acid Amides
Benzyloxycarbonyls
Indoles
Benzylethers
Substituted Pyrroles
Secondary Carboxylic Acid Amides
Primary Carboxylic Acid Amides
Carbamic Acids and Derivatives
Enolates
Carboxylic Acids
Polyamines
Ethers
benzyloxycarbonyl
benzylether
indole or derivative
indole
substituted pyrrole
benzene
pyrrole
carboxamide group
carbamic acid derivative
primary carboxylic acid amide
secondary carboxylic acid amide
polyamine
enolate
carboxylic acid
ether
organonitrogen compound
amine
logP
4.02
ALOGPS
logS
-6.3
ALOGPS
Water Solubility
3.59e-04 g/l
ALOGPS
logP
3.19
ChemAxon
IUPAC Name
[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl][(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl]phosphinic acid
ChemAxon
Traditional IUPAC Name
(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethylphosphinic acid
ChemAxon
Molecular Weight
693.7477
ChemAxon
Monoisotopic Weight
693.284196608
ChemAxon
SMILES
NC(=O)[C@@H](Cc1cnc2ccccc12)NC(=O)[C@@H](CCCC1=CC=CC=C1)C[P@@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
ChemAxon
Molecular Formula
C39H42N4O6P
ChemAxon
InChI
InChI=1S/C39H42N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1
ChemAxon
InChIKey
InChIKey=SPWFARUIZQCYBJ-NUHNATIRSA-N
ChemAxon
Polar Surface Area (PSA)
160.71
ChemAxon
Refractivity
191.28
ChemAxon
Polarizability
73.42
ChemAxon
Rotatable Bond Count
18
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
1.54
ChemAxon
pKa (strongest basic)
5.17
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936947
PubChem Substance
46504852
PDB
RXP
BE0003691
Stromelysin-3
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
# 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
Stromelysin-3
Involved in calcium ion binding
May play an important role in the progression of epithelial malignancies
MMP11
22q11.2|22q11.23
Secreted, extracellular space, extracellular matrix (Probable)
None
6.87
54617.5
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:7157
GeneCards
MMP11
GenBank Gene Database
X57766
GenBank Protein Database
456257
UniProtKB
P24347
UniProt Accession
MMP11_HUMAN
Matrix metalloproteinase-11
MMP-11
SL-3
ST3
>Stromelysin-3
MAPAAWLRSAAARALLPPMLLLLLQPPPLLARALPPDVHHLHAERRGPQPWHAALPSSPA
PAPATQEAPRPASSLRPPRCGVPDPSDGLSARNRQKRFVLSGGRWEKTDLTYRILRFPWQ
LVQEQVRQTMAEALKVWSDVTPLTFTEVHEGRADIMIDFARYWHGDDLPFDGPGGILAHA
FFPKTHREGDVHFDYDETWTIGDDQGTDLLQVAAHEFGHVLGLQHTTAAKALMSAFYTFR
YPLSLSPDDCRGVQHLYGQPWPTVTSRTPALGPQAGIDTNEIAPLEPDAPPDACEASFDA
VSTIRGELFFFKAGFVWRLRGGQLQPGYPALASRHWQGLPSPVDAAFEDAQGHIWFFQGA
QYWVYDGEKPVLGPAPLTELGLVRFPVHAALVWGPEKNKIYFFRGRDYWRFHPSTRRVDS
PVPRRATDWRGVPSEIDAAFQDADGYAYFLRGRLYWKFDPVKVKALEGFPRLVGPDFFGC
AEPANTFL
>1467 bp
ATGGCTCCGGCCGCCTGGCTCCGCAGCGCGGCCGCGCGCGCCCTCCTGCCCCCGATGCTG
CTGCTGCTGCTCCAGCCGCCGCCGCTGCTGGCCCGGGCTCTGCCGCCGGACGTCCACCAC
CTCCATGCCGAGAGGAGGGGGCCACAGCCCTGGCATGCAGCCCTGCCCAGTAGCCCGGCA
CCTGCCCCTGCCACGCAGGAAGCCCCCCGGCCTGCCAGCAGCCTCAGGCCTCCCCGCTGT
GGCGTGCCCGACCCATCTGATGGGCTGAGTGCCCGCAACCGACAGAAGAGGTTCGTGCTT
TCTGGCGGGCGCTGGGAGAAGACGGACCTCACCTACAGGATCCTTCGGTTCCCATGGCAG
TTGGTGCAGGAGCAGGTGCGGCAGACGATGGCAGAGGCCCTAAAGGTATGGAGCGATGTG
ACGCCACTCACCTTTACTGAGGTGCACGAGGGCCGTGCTGACATCATGATCGACTTCGCC
AGGTACTGGCATGGGGACGACCTGCCGTTTGATGGGCCTGGGGGCATCCTGGCCCATGCC
TTCTTCCCCAAGACTCACCGAGAAGGGGATGTCCACTTCGACTATGATGAGACCTGGACT
ATCGGGGATGACCAGGGCACAGACCTGCTGCAGGTGGCAGCCCATGAATTTGGCCACGTG
CTGGGGCTGCAGCACACAACAGCAGCCAAGGCCCTGATGTCCGCCTTCTACACCTTTCGC
TACCCACTGAGTCTCAGCCCAGATGACTGCAGGGGCGTTCAACACCTATATGGCCAGCCC
TGGCCCACTGTCACCTCCAGGACCCCAGCCCTGGGCCCCCAGGCTGGGATAGACACCAAT
GAGATTGCACCGCTGGAGCCAGACGCCCCGCCAGATGCCTGTGAGGCCTCCTTTGACGCG
GTCTCCACCATCCGAGGCGAGCTCTTTTTCTTCAAAGCGGGCTTTGTGTGGCGCCTCCGT
GGGGGCCAGCTGCAGCCCGGCTACCCAGCATTGGCCTCTCGCCACTGGCAGGGACTGCCC
AGCCCTGTGGACGCTGCCTTCGAGGATGCCCAGGGCCACATTTGGTTCTTCCAAGGTGCT
CAGTACTGGGTGTACGACGGTGAAAAGCCAGTCCTGGGCCCCGCACCCCTCACCGAGCTG
GGCCTGGTGAGGTTCCCGGTCCATGCTGCCTTGGTCTGGGGTCCCGAGAAGAACAAGATC
TACTTCTTCCGAGGCAGGGACTACTGGCGTTTCCACCCCAGCACCCGGCGTGTAGACAGT
CCCGTGCCCCGCAGGGCCACTGACTGGAGAGGGGTGCCCTCTGAGATCGACGCTGCCTTC
CAGGATGCTGATGGCTATGCCTACTTCCTGCGCGGCCGCCTCTACTGGAAGTTTGACCCT
GTGAAGGTGAAGGCTCTGGAAGGCTTCCCCCGTCTCGTGGGTCCTGACTTCTTTGGCTGT
GCCGAGCCTGCCAACACTTTCCTCTGA
PF00045
Hemopexin
PF00413
Peptidase_M10
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
"
|
| owl:sameAs | |
| rdfs:label |
"1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object