Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03649"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
Aminopyridines and Derivatives
Organic Compounds
Heterocyclic Compounds
Pyridines and Derivatives
Aminopyridines and Derivatives
Aryl Chlorides
Organic Phosphonic Acids
Secondary Amines
Polyamines
Organochlorides
aryl chloride
aryl halide
phosphonic acid derivative
phosphonic acid
polyamine
secondary amine
organochloride
organohalogen
amine
organonitrogen compound
logP
0.06
ALOGPS
logS
-1.7
ALOGPS
Water Solubility
6.05e+00 g/l
ALOGPS
logP
-2
ChemAxon
IUPAC Name
{[(5-chloropyridin-2-yl)amino](phosphono)methyl}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(5-chloropyridin-2-yl)amino](phosphono)methylphosphonic acid
ChemAxon
Molecular Weight
302.546
ChemAxon
Monoisotopic Weight
301.962436761
ChemAxon
SMILES
OP(O)(=O)C(NC1=CC=C(Cl)C=N1)P(O)(O)=O
ChemAxon
Molecular Formula
C6H9ClN2O6P2
ChemAxon
InChI
InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
ChemAxon
InChIKey
InChIKey=BNMYZGAZFGNKTH-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
139.98
ChemAxon
Refractivity
60.67
ChemAxon
Polarizability
22.89
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
0.87
ChemAxon
pKa (strongest basic)
4.49
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
405389
PubChem Substance
46509189
PDB
CBQ
BE0001575
1-deoxy-D-xylulose 5-phosphate reductoisomerase
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
1-deoxy-D-xylulose 5-phosphate reductoisomerase
Lipid transport and metabolism
Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP)
dxr
None
5.88
43389.0
Escherichia coli (strain K12)
GenBank Gene Database
AB013300
GenBank Protein Database
3434984
UniProtKB
P45568
UniProt Accession
DXR_ECOLI
1-deoxyxylulose-5-phosphate reductoisomerase
2-C- methyl-D-erythritol 4-phosphate synthase
DXP reductoisomerase
EC 1.1.1.267
>1-deoxy-D-xylulose 5-phosphate reductoisomerase
MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEA
SAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTI
LLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVS
ILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFN
ASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFC
KLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALN
LSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
>1197 bp
ATGAAGCAACTCACCATTCTGGGCTCGACCGGCTCGATTGGTTGCAGCACGCTGGACGTG
GTGCGCCATAATCCCGAACACTTCCGCGTAGTTGCGCTGGTGGCAGGCAAAAATGTCACT
CGCATGGTAGAACAGTGCCTGGAATTCTCTCCCCGCTATGCCGTAATGGACGATGAAGCG
AGTGCGAAACTTCTTAAAACGATGCTACAGCAACAGGGTAGCCGCACCGAAGTCTTAAGT
GGGCAACAAGCCGCTTGCGATATGGCAGCGCTTGAGGATGTTGATCAGGTGATGGCAGCC
ATTGTTGGCGCTGCTGGGCTGTTACCTACGCTTGCTGCGATCCGCGCGGGTAAAACCATT
TTGCTGGCCAATAAAGAATCACTGGTTACCTGCGGACGTCTGTTTATGGACGCCGTAAAG
CAGAGCAAAGCGCAATTGTTACCGGTCGATAGCGAACATAACGCCATTTTTCAGAGTTTA
CCGCAACCTATCCAGCATAATCTGGGATACGCTGACCTTGAGCAAAATGGCGTGGTGTCC
ATTTTACTTACCGGGTCTGGTGGCCCTTTCCGTGAGACGCCATTGCGCGATTTGGCAACA
ATGACGCCGGATCAAGCCTGCCGTCATCCGAACTGGTCGATGGGGCGTAAAATTTCTGTC
GATTCGGCTACCATGATGAACAAAGGTCTGGAATACATTGAAGCGCGTTGGCTGTTTAAC
GCCAGCGCCAGCCAGATGGAAGTGCTGATTCACCCGCAGTCAGTGATTCACTCAATGGTG
CGCTATCAGGACGGCAGTGTTCTGGCGCAGCTGGGGGAACCGGATATGCGTACGCCAATT
GCCCACACCATGGCATGGCCGAATCGCGTGAACTCTGGCGTGAAGCCGCTCGATTTTTGC
AAACTAAGTGCGTTGACATTTGCCGCACCGGATTATGATCGTTATCCATGCCTGAAACTG
GCGATGGAGGCGTTCGAACAAGGCCAGGCAGCGACGACAGCATTGAATGCCGCAAACGAA
ATCACCGTTGCTGCTTTTCTTGCGCAACAAATCCGCTTTACGGATATCGCTGCGTTGAAT
TTATCCGTACTGGAAAAAATGGATATGCGCGAACCACAATGTGTGGACGATGTGTTATCT
GTTGATGCGAACGCGCGTGAAGTCGCCAGAAAAGAGGTGATGCGTCTCGCAAGCTGA
PF08436
DXP_redisom_C
PF02670
DXP_reductoisom
function
catalytic activity
process
metabolism
process
primary metabolism
process
lipid metabolism
process
cellular lipid metabolism
process
isoprenoid metabolism
process
isoprenoid biosynthesis
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