Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03949"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr"
|
| 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
Alpha Amino Acid Amides
Phenylpropanoic Acids
Amphetamines and Derivatives
Phenylpropylamines
Phenols and Derivatives
Amino Fatty Acids
Secondary Carboxylic Acid Amides
Enols
Enolates
Carboxylic Acids
Polyamines
Alkylthiols
n-acyl-alpha-amino acid
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
3-phenylpropanoic-acid
amphetamine or derivative
alpha-amino acid or derivative
phenylpropylamine
phenol derivative
benzene
carboxamide group
secondary carboxylic acid amide
polyamine
alkylthiol
enol
enolate
carboxylic acid
organonitrogen compound
amine
logP
3.62
ALOGPS
logS
-5.6
ALOGPS
Water Solubility
1.35e-03 g/l
ALOGPS
logP
4.16
ChemAxon
IUPAC Name
(2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid
ChemAxon
Traditional IUPAC Name
(2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid
ChemAxon
Molecular Weight
492.587
ChemAxon
Monoisotopic Weight
492.171892706
ChemAxon
SMILES
OC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](S)CC1=CC=CC=C1
ChemAxon
Molecular Formula
C27H28N2O5S
ChemAxon
InChI
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24+/m1/s1
ChemAxon
InChIKey
InChIKey=GIVBBFGMRNXKPE-SMIHKQSGSA-N
ChemAxon
Polar Surface Area (PSA)
115.73
ChemAxon
Refractivity
135.4
ChemAxon
Polarizability
50.69
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
3.74
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936840
PubChem Substance
46505869
PDB
TI2
BE0001346
Thermolysin
Geobacillus stearothermophilus
# 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
Thermolysin
Amino acid transport and metabolism
Extracellular zinc metalloprotease
nprS
Secreted protein
None
6.15
60617.0
Geobacillus stearothermophilus
GenBank Gene Database
M34237
GenBank Protein Database
143254
UniProtKB
P43133
UniProt Accession
THER_GEOSE
Bacillolysin precursor
EC 3.4.24.28
Neutral protease
>Bacillolysin precursor
MKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSP
EELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTAHV
KDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEF
VVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTS
TVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFAS
YDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDG
DGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPD
WEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLIS
QGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVAS
VKQAFDAVGVK
>1656 bp
ATGAAAAGGAAAATGAAAATGAAATTAGTACGTTTTGGTCTTGCAGCAGGACTAGCGGCC
CAAGTATTTTTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAA
CAATTTCAAACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCA
GAAGAACTCGTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAAC
GCTAAGGATACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATG
CGCTTCCAACAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACTGCGCACGTG
AAAGATGGCACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGA
TCCTTAAAAAGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGAT
TTAGTGGCAAATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTT
GTTGTTTATGTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTA
ACTCCTGAACCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAAT
AAATTTAACCAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCA
ACTGTCGGAGTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCT
ACGTACTACTATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAA
TACCGTACGACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGC
TATGATGCTCCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAA
AATGTTCATAACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCAT
TATAGCCAAGGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGT
GATGGTCAAACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACG
CATGCGGTAACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAAT
GAGGCAATATCTGATATTTTTGGAACGTTAGTCGAATTTTACGCTAACAAAAATCCAGAT
TGGGAAATTGGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATG
TCCGATCCGGCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAA
GATAATGGCGGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGC
CAAGGCGGTACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAA
ATTTTCTATCGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGT
GCTGCCGCTGTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCT
GTGAAGCAGGCCTTTGATGCGGTAGGGGTGAAATAA
PF07504
FTP
PF03413
PepSY
PF01447
Peptidase_M4
PF02868
Peptidase_M4_C
component
extracellular region
function
metallopeptidase activity
function
ion binding
function
metalloendopeptidase activity
function
cation binding
function
transition metal ion binding
function
zinc ion binding
function
binding
function
peptidase activity
function
catalytic activity
function
endopeptidase activity
function
hydrolase activity
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
physiological process
process
metabolism
process
proteolysis
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object