Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06835"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Phenylacetic Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylacetic Acid Derivatives
Sulfonyls
Sulfonamides
Polyamines
Carboxylic Acids
Enolates
Monoalkylamines
sulfonyl
sulfonamide
sulfonic acid derivative
carboxylic acid derivative
enolate
carboxylic acid
polyamine
amine
primary aliphatic amine
primary amine
organonitrogen compound
logP
-0.57
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
2.98e-01 g/l
ALOGPS
logP
0.69
ChemAxon
IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(2-phenylethane)sulfonamido]propyl]phosphoryl}propanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(2-phenylethanesulfonamido)propylphosphoryl]propanoic acid
ChemAxon
Molecular Weight
482.53
ChemAxon
Monoisotopic Weight
482.164043936
ChemAxon
SMILES
[H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1
ChemAxon
Molecular Formula
C22H31N2O6PS
ChemAxon
InChI
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
ChemAxon
InChIKey
InChIKey=CTQDLSDUHUFBQW-LEWJYISDSA-N
ChemAxon
Polar Surface Area (PSA)
146.79
ChemAxon
Refractivity
123.81
ChemAxon
Polarizability
48.88
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
1.52
ChemAxon
pKa (strongest basic)
9.42
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
23653507
PubChem Substance
99443306
PDB
059
BE0003257
Carboxypeptidase B
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
Carboxypeptidase B
Involved in carboxypeptidase A activity
Preferential release of a C-terminal lysine or arginine amino acid
CPB1
3q24
Secreted protein
None
6.59
47368.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2299
GenAtlas
CPB1
GenBank Gene Database
M81057
UniProtKB
P15086
UniProt Accession
CBPB1_HUMAN
Carboxypeptidase B precursor
EC 3.4.17.2
Pancreas-specific protein
PASP
>Carboxypeptidase B
MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ
IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN
KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW
ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH
TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY
LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG
GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY
>1251 bp
ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG
CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA
ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA
ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG
AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG
GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC
AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC
TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC
AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG
ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG
ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT
GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT
ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT
GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG
GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG
ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT
GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG
CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC
TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT
ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC
TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG
PF00246
Peptidase_M14
PF02244
Propep_M14
function
peptidase activity
function
exopeptidase activity
function
carboxypeptidase activity
function
metallocarboxypeptidase activity
function
catalytic activity
function
carboxypeptidase A activity
function
hydrolase activity
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| rdf:type | |
| rdfs:label |
"(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object