Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04138"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdfs:label |
"2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide"
|
| rdf:type | |
| drugbank:description |
"
experimental
logP
2.91
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
2.67e-02 g/l
ALOGPS
Molecular Weight
512.107
ChemAxon
Monoisotopic Weight
509.93857418
ChemAxon
SMILES
O[N](=O)C1=CC(=C(C=C1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N](O)=O
ChemAxon
Molecular Formula
C14H16Br2N4O7
ChemAxon
InChI
InChI=1S/C14H16Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)(H,24,25)(H,26,27)
ChemAxon
InChIKey
InChIKey=BDKRZLSOYPYTKG-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
179.5
ChemAxon
Refractivity
104.49
ChemAxon
Polarizability
39.61
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
0
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
13.48
ChemAxon
pKa (strongest basic)
-1.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
PubChem Substance
46505867
PDB
BEL
BE0001616
Oxygen-insensitive NAD(P)H nitroreductase
Escherichia coli (strain K12)
# 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
Oxygen-insensitive NAD(P)H nitroreductase
Energy production and conversion
Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred. Capable of reducing nitrofurazone, quinones and the anti-tumor agent CB1954 (5- (aziridin-1-yl)-2,4-dinitrobenzamide). The reduction of CB1954 results in the generation of cytotoxic species
nfnB
None
6.16
23905.0
Escherichia coli (strain K12)
GenBank Gene Database
D25414
GenBank Protein Database
538227
UniProtKB
P38489
UniProt Accession
NFNB_ECOLI
Dihydropteridine reductase
EC 1.-.-.-
EC 1.5.1.34
FMN-dependent nitroreductase
>Oxygen-insensitive NAD(P)H nitroreductase
MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVASTEEGKARV
AKSAAGNYVFNERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKG
RKFFADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLDAVPIEGFDAAILDAEFGLKE
KGYTSLVVVPVGHHSVEDFNATLPKSRLPQNITLTEV
>654 bp
ATGGATATCATTTCTGTCGCCTTAAAGCGTCATTCCACTAAGGCATTTGATGCCAGCAAA
AAACTTACCCCGGAACAGGCCGAGCAGATCAAAACGCTACTGCAATACAGCCCATCCAGC
ACCAACTCCCAGCCGTGGCATTTTATTGTTGCCAGCACGGAAGAAGGTAAAGCGCGTGTT
GCCAAATCCGCTGCCGGTAATTACGTGTTCAACGAGCGTAAAATGCTTGATGCCTCGCAC
GTCGTGGTGTTCTGTGCAAAAACCGCGATGGACGATGTCTGGCTGAAGCTGGTTGTTGAC
CAGGAAGATGCCGATGGCCGCTTTGCCACGCCGGAAGCGAAAGCCGCGAACGATAAAGGT
CGCAAGTTCTTCGCTGATATGCACCGTAAAGATCTGCATGATGATGCAGAGTGGATGGCA
AAACAGGTTTATCTCAACGTCGGTAACTTCCTGCTCGGCGTGGCGGCTCTGGGTCTGGAC
GCGGTACCCATCGAAGGTTTTGACGCCGCCATCCTCGATGCAGAATTTGGTCTGAAAGAG
AAAGGCTACACCAGTCTGGTGGTTGTTCCGGTAGGTCATCACAGCGTTGAAGATTTTAAC
GCTACGCTGCCGAAATCTCGTCTGCCGCAAAACATCACCTTAACCGAAGTGTAA
PF00881
Nitroreductase
function
catalytic activity
function
oxidoreductase activity
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object