Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04107"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Benzimidazoles
Organic Compounds
Heterocyclic Compounds
Benzimidazoles
Benzene and Substituted Derivatives
Pyridines and Derivatives
N-substituted Imidazoles
Oxime Ethers
Carboxylic Acid Esters
Secondary Amines
Ethers
Enolates
Polyamines
Carboxamidines
Imines
benzene
n-substituted imidazole
pyridine
azole
imidazole
oxime ether
carboxylic acid ester
amidine
carboxylic acid amidine
secondary amine
carboxylic acid derivative
enolate
ether
polyamine
imine
amine
organonitrogen compound
logP
4.19
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
2.89e-02 g/l
ALOGPS
logP
3.24
ChemAxon
IUPAC Name
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
ChemAxon
Traditional IUPAC Name
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
ChemAxon
Molecular Weight
525.6015
ChemAxon
Monoisotopic Weight
525.248837893
ChemAxon
SMILES
CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1
ChemAxon
Molecular Formula
C29H31N7O3
ChemAxon
InChI
InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
ChemAxon
InChIKey
InChIKey=RNOYCNIZOAIUSV-LSWMGQQCSA-N
ChemAxon
Polar Surface Area (PSA)
140.5
ChemAxon
Refractivity
159.45
ChemAxon
Polarizability
58.66
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
18.16
ChemAxon
pKa (strongest basic)
12.52
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
9600423
PubChem Substance
46505224
BindingDB
17295
PDB
T87
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/guidelines/drugbank_small.nt
The resource does not appear as an object