Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02844"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
76426-40-9
experimental
This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar.
Purine Nucleosides and Analogues
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Pentoses
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
Primary Aromatic Amines
N-substituted Imidazoles
Tetrahydrofurans
Oxolanes
Secondary Alcohols
1,2-Diols
Ethers
Polyamines
Monoalkylamines
pentose monosaccharide
purine
imidazopyrimidine
aminopyrimidine
monosaccharide
primary aromatic amine
n-substituted imidazole
pyrimidine
azole
imidazole
oxolane
tetrahydrofuran
1,2-diol
secondary alcohol
ether
polyamine
primary aliphatic amine
organonitrogen compound
amine
alcohol
primary amine
logP
-0.09
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
6.74e-01 g/l
ALOGPS
logP
-1
ChemAxon
IUPAC Name
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol
ChemAxon
Traditional IUPAC Name
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol
ChemAxon
Molecular Weight
423.533
ChemAxon
Monoisotopic Weight
423.205258519
ChemAxon
SMILES
NCCCCC\C(SC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)=C/CN
ChemAxon
Molecular Formula
C18H29N7O3S
ChemAxon
InChI
InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5+/t12-,14-,15+,18+/m0/s1
ChemAxon
InChIKey
InChIKey=SUUGLGYBZXSJAA-HRQDUAQYSA-N
ChemAxon
Polar Surface Area (PSA)
171.35
ChemAxon
Refractivity
114.71
ChemAxon
Polarizability
46.05
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
12.47
ChemAxon
pKa (strongest basic)
10.3
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
46936507
PubChem Substance
46508172
BindingDB
50095450
PDB
AAT
BE0001674
Spermidine synthase
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
# 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
Spermidine synthase
Involved in spermidine synthesis activity
Catalyzes the production of spermidine from putrescine and decarboxylated S-adenosylmethionine (dcSAM), which serves as an aminopropyl donor
speE
None
5.13
34142.0
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
GenBank Gene Database
AE000512
GenBank Protein Database
4981177
UniProtKB
Q9WZC2
UniProt Accession
SPEE_THEMA
EC 2.5.1.16
PAPT
Putrescine aminopropyltransferase
SPDSY
>Spermidine synthase
MRTLKELERELQPRQHLWYFEYYTGNNVGLFMKMNRVIYSGQSDIQRIDIFENPDLGVVF
ALDGITMTTEKDEFMYHEMLAHVPMFLHPNPKKVLIIGGGDGGTLREVLKHDSVEKAILC
EVDGLVIEAARKYLKQTSCGFDDPRAEIVIANGAEYVRKFKNEFDVIIIDSTDPTAGQGG
HLFTEEFYQACYDALKEDGVFSAETEDPFYDIGWFKLAYRRISKVFPITRVYLGFMTTYP
SGMWSYTFASKGIDPIKDFDPEKVRKFNKELKYYNEEVHVASFALPNFVKKELGLM
>891 bp
TCACATCAGTCCGAGTTCTTTCTTCACGAAATTCGGGAGGGCAAAGGAGGCAACGTGGAC
TTCTTCGTTGTAGTACTTCAGTTCTTTGTTGAACTTTCTCACCTTTTCCGGGTCGAAGTC
TTTTATCGGGTCTATTCCCTTGGAGGCGAAAGTGTAGGACCACATGCCGGAGGGATAGGT
GGTCATGAAACCAAGGTAAACCCTTGTAATCGGAAAGACCTTGCTGATCCTCCTGTAGGC
GAGTTTGAACCATCCGATGTCGTAGAACGGATCCTCCGTTTCTGCAGAGAAGACTCCGTC
TTCCTTCAATGCGTCGTAGCAGGCCTGGTAGAACTCCTCGGTGAAGAGGTGCCCGCCCTG
ACCCGCCGTCGGGTCCGTGGAGTCTATGATGATGACGTCGAACTCGTTTTTGAACTTCCT
CACGTATTCGGCACCGTTTGCTATCACGATCTCCGCTCTGGGATCGTCGAAACCACAGGA
GGTCTGTTTCAGATATTTCCTCGCCGCTTCTATGACGAGGCCATCGACCTCGCAGAGAAT
GGCTTTTTCTACGCTATCGTGCTTGAGGACTTCTCTGAGCGTTCCCCCATCTCCACCACC
GATGATGAGCACCTTCTTCGGATTGGGATGAAGGAACATGGGAACGTGTGCGAGCATCTC
GTGGTACATGAACTCGTCTTTCTCTGTTGTCATTGTGATTCCATCGAGTGCGAAGACCAC
ACCGAGATCGGGGTTTTCGAAGATGTCGATCCTCTGTATATCGCTCTGTCCTGAATAAAT
CACGCGGTTCATCTTCATGAAAAGACCCACGTTGTTTCCCGTGTAGTACTCGAAGTACCA
GAGGTGCTGTCTTGGCTGAAGTTCCCTTTCCAGTTCCTTCAACGTTCTCAC
PF01564
Spermine_synth
function
catalytic activity
"
|
| rdfs:label |
"S-Adenosyl-1,8-Diamino-3-Thiooctane"
|
| owl:sameAs | |
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object