Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03367"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Phenylpyridines
Organic Compounds
Heterocyclic Compounds
Pyridines and Derivatives
Phenylpyridines
Phenylpropanoic Acids
Beta Amino Acids and Derivatives
Phenylpropylamines
Thiophene Carboxamides
Secondary Carboxylic Acid Amides
Enolates
Polyamines
Carboxylic Acids
Alcohols and Polyols
phenylpropylamine
thiophene carboxylic acid or derivative
thiophene carboxamide
benzene
thiophene
carboxamide group
secondary carboxylic acid amide
carboxylic acid derivative
polyamine
enolate
carboxylic acid
amine
alcohol
organonitrogen compound
3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thien-2-yl]carbonyl}amino)propanoic acid
logP
4.44
ALOGPS
logS
-5.9
ALOGPS
Water Solubility
4.88e-04 g/l
ALOGPS
logP
3.76
ChemAxon
IUPAC Name
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid
ChemAxon
Traditional IUPAC Name
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid
ChemAxon
Molecular Weight
428.503
ChemAxon
Monoisotopic Weight
428.119463206
ChemAxon
SMILES
[H][C@](CC(O)=O)(NC(=O)C1=CC(=CS1)C1=CC=C(C=C1)C1=CC=NC=C1)C1=CC=CC=C1
ChemAxon
Molecular Formula
C25H20N2O3S
ChemAxon
InChI
InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
ChemAxon
InChIKey
InChIKey=VMTJQZUZINLEKC-JOCHJYFZSA-N
ChemAxon
Polar Surface Area (PSA)
79.29
ChemAxon
Refractivity
120.11
ChemAxon
Polarizability
46.01
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
4.46
ChemAxon
pKa (strongest basic)
5.19
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
448942
PubChem Substance
46504539
ChemSpider
395593
PDB
PF3
BE0001198
Macrophage metalloelastase
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
Macrophage metalloelastase
Involved in protease activity
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3
MMP12
11q22.3
Cytoplasmic
None
8.98
54002.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7158
GenAtlas
MMP12
GeneCards
MMP12
GenBank Gene Database
L23808
GenBank Protein Database
435970
UniProtKB
P39900
UniProt Accession
MMP12_HUMAN
EC 3.4.24.65
HME
Macrophage elastase
Macrophage metalloelastase precursor
Matrix metalloproteinase-12
ME
MMP-12
>Macrophage metalloelastase precursor
MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLM
KEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINN
YTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGI
LAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTY
KYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFF
FKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRP
EPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITK
NFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC
>1413 bp
ATGAAGTTTCTTCTAATACTGCTCCTGCAGGCCACTGCTTCTGGAGCTCTTCCCCTGAAC
AGCTCTACAAGCCTGGAAAAAAATAATGTGCTATTTGGTGAGAGATACTTAGAAAAATTT
TATGGCCTTGAGATAAACAAACTTCCAGTGACAAAAATGAAATATAGTGGAAACTTAATG
AAGGAAAAAATCCAAGAAATGCAGCACTTCTTGGGTCTGAAAGTGACCGGGCAACTGGAC
ACATCTACCCTGGAGATGATGCACGCACCTCGATGTGGAGTCCCCGATCTCCATCATTTC
AGGGAAATGCCAGGGGGGCCCGTATGGAGGAAACATTATATCACCTACAGAATCAATAAT
TACACACCTGACATGAACCGTGAGGATGTTGACTACGCAATCCGGAAAGCTTTCCAAGTA
TGGAGTAATGTTACCCCCTTGAAATTCAGCAAGATTAACACAGGCATGGCTGACATTTTG
GTGGTTTTTGCCCGTGGAGCTCATGGAGACTTCCATGCTTTTGATGGCAAAGGTGGAATC
CTAGCCCATGCTTTTGGACCTGGATCTGGCATTGGAGGGGATGCACATTTCGATGAGGAC
GAATTCTGGACTACACATTCAGGAGGCACAAACTTGTTCCTCACTGCTGTTCACGAGATT
GGCCATTCCTTAGGTCTTGGCCATTCTAGTGATCCAAAGGCTGTAATGTTCCCCACCTAC
AAATATGTCGACATCAACACATTTCGCCTCTCTGCTGATGACATACGTGGCATTCAGTCC
CTGTATGGAGACCCAAAAGAGAACCAACGCTTGCCAAATCCTGACAATTCAGAACCAGCT
CTCTGTGACCCCAATTTGAGTTTTGATGCTGTCACTACCGTGGGAAATAAGATCTTTTTC
TTCAAAGACAGGTTCTTCTGGCTGAAGGTTTCTGAGAGACCAAAGACCAGTGTTAATTTA
ATTTCTTCCTTATGGCCAACCTTGCCATCTGGCATTGAAGCTGCTTATGAAATTGAAGCC
AGAAATCAAGTTTTTCTTTTTAAAGATGACAAATACTGGTTAATTAGCAATTTAAGACCA
GAGCCAAATTATCCCAAGAGCATACATTCTTTTGGTTTTCCTAACTTTGTGAAAAAAATT
GATGCAGCTGTTTTTAACCCACGTTTTTATAGGACCTACTTCTTTGTAGATAACCAGTAT
TGGAGGTATGATGAAAGGAGACAGATGATGGACCCTGGTTATCCCAAACTGATTACCAAG
AACTTCCAAGGAATCGGGCCTAAAATTGATGCAGTCTTCTATTCTAAAAACAAATACTAC
TATTTCTTCCAAGGATCTAACCAATTTGAATATGACTTCCTACTCCAACGTATCACCAAA
ACACTGAAAAGCAATAGCTGGTTTGGTTGTTAG
PF00045
Hemopexin
PF00413
Peptidase_M10
PF01471
PG_binding_1
component
extracellular matrix (sensu Metazoa)
component
extracellular matrix
function
catalytic activity
function
hydrolase activity
function
ion binding
function
peptidase activity
function
cation binding
function
endopeptidase activity
function
transition metal ion binding
function
metallopeptidase activity
function
zinc ion binding
function
metalloendopeptidase activity
function
binding
process
protein metabolism
process
metabolism
process
cellular protein metabolism
process
cellular carbohydrate metabolism
process
macromolecule metabolism
process
peptidoglycan metabolism
process
proteolysis
process
carbohydrate metabolism
process
physiological process
"
|
| rdfs:label |
"PF-00356231"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object