Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04424"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"RPR128515"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Biphenyls and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Biphenyls and Derivatives
Beta Amino Acids and Derivatives
Phenylpropylamines
Benzamides
Benzoyl Derivatives
Fatty Acid Esters
Secondary Carboxylic Acid Amides
Carboxylic Acid Esters
Ethers
Carboxylic Acids
Polyamines
Enolates
Carboxamidines
Monoalkylamines
phenylpropylamine
benzamide
benzoyl
fatty acid ester
carboxylic acid ester
carboxamide group
secondary carboxylic acid amide
amidine
polyamine
enolate
ether
carboxylic acid
carboxylic acid amidine
carboxylic acid derivative
primary amine
primary aliphatic amine
amine
organonitrogen compound
logP
2.92
ALOGPS
logS
-5.5
ALOGPS
Water Solubility
1.58e-03 g/l
ALOGPS
logP
3.14
ChemAxon
IUPAC Name
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate
ChemAxon
Traditional IUPAC Name
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate
ChemAxon
Molecular Weight
458.5521
ChemAxon
Monoisotopic Weight
458.231790846
ChemAxon
SMILES
COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=CC(CN)=C1
ChemAxon
Molecular Formula
C27H30N4O3
ChemAxon
InChI
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
ChemAxon
InChIKey
InChIKey=XFKVLKLCLYJKNF-MZNJEOGPSA-N
ChemAxon
Polar Surface Area (PSA)
131.29
ChemAxon
Refractivity
144.56
ChemAxon
Polarizability
51.49
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
15
ChemAxon
pKa (strongest basic)
11.46
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5497056
PubChem Substance
46505559
BindingDB
12597
PDB
RPR
BE0001739
Trypsin-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
# 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
Trypsin-1
Involved in protease activity
Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa
PRSS1
7q32-qter|7q34
Secreted protein; extracellular space
None
6.48
26558.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9475
GenAtlas
PRSS1
GeneCards
PRSS1
GenBank Gene Database
M22612
GenBank Protein Database
521216
UniProtKB
P07477
UniProt Accession
TRY1_HUMAN
Cationic trypsinogen
EC 3.4.21.4
Serine protease 1
Trypsin I
Trypsin-1 precursor
>Trypsin-1 precursor
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS
AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN
ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT
SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK
NTIAANS
>744 bp
ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT
GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC
CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA
GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC
CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC
AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC
GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC
ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC
CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC
AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT
GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT
GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG
AACACCATAGCTGCCAATAGCTAA
PF00089
Trypsin
function
catalytic activity
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| 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