Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02106"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the bromodiphenyl ethers. These are ether derivatives of bromodiphenyl.
Bromodiphenyl Ethers
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Bromodiphenyl Ethers
Tyrosols and Derivatives
Diarylethers
Phenethylamines
Phenol Ethers
Bromobenzenes
Aryl Bromides
Hemiaminals
Polyols
Dialkylamines
Polyamines
Carbonyl Hydrates
Enols
Organobromides
tyrosol derivative
diaryl ether
phenethylamine
phenol ether
bromobenzene
phenol derivative
aryl bromide
aryl halide
hemiaminal
polyol
secondary aliphatic amine
polyamine
secondary amine
carbonyl hydrate
ether
enol
amine
organohalogen
organobromide
organonitrogen compound
logP
3.82
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
8.16e-03 g/l
ALOGPS
logP
4.3
ChemAxon
IUPAC Name
2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol
ChemAxon
Traditional IUPAC Name
2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol
ChemAxon
Molecular Weight
553.24
ChemAxon
Monoisotopic Weight
550.994298145
ChemAxon
SMILES
OC(O)CC1=CC(Br)=C(OC2=CC=C(O)C(=C2)[C@@H](O)NCCC2=CC=CC=C2)C(Br)=C1
ChemAxon
Molecular Formula
C23H23Br2NO5
ChemAxon
InChI
InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1
ChemAxon
InChIKey
InChIKey=KIRQJXNQGZAKGR-HSZRJFAPSA-N
ChemAxon
Polar Surface Area (PSA)
102.18
ChemAxon
Refractivity
125.88
ChemAxon
Polarizability
49.37
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
8.69
ChemAxon
pKa (strongest basic)
9.73
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
17753786
PubChem Substance
46505732
ChemSpider
4449873
PDB
442
BE0000315
Thyroid hormone receptor beta
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
unknown
Thyroid hormone receptor beta
Involved in transcription factor activity
High affinity receptor for triiodothyronine
THRB
3p24.2
Nucleus
None
7.11
52788.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:11799
GenAtlas
THRB
GeneCards
THRB
GenBank Gene Database
X04707
GenBank Protein Database
31207
IUPHAR
589
Guide to Pharmacology
84
UniProtKB
P10828
UniProt Accession
THB_HUMAN
>Thyroid hormone receptor beta-1
MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQ
TTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYR
CITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVL
DDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWK
QKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCED
QIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL
SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPK
LLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
>1371 bp
ATGACAGAAAATGGCCTTACAGCTTGGGACAAACCGAAGCACTGTCCAGACCGAGAACAC
GACTGGAAGCTAGTAGGAATGTCTGAAGCCTGCCTACATAGGAAGAGCCATTCAGAGAGG
CGCAGCACGTTGAAAAATGAACAGTCGTCGCCACATCTCATCCAGACCACTTGGACTAGC
TCAATATTCCATCTGGACCATGATGATGTGAACGACCAGAGTGTCTCAAGTGCCCAGACC
TTCCAAACGGAGGAGAAGAAATGTAAAGGGTACATCCCCAGTTACTTAGACAAGGACGAG
CTCTGTGTAGTGTGTGGTGACAAAGCCACCGGGTATCACTACCGCTGTATCACGTGTGAA
GGCTGCAAGGGTTTCTTTAGAAGAACCATTCAGAAAAATCTCCATCCATCCTATTCCTGT
AAATATGAAGGAAAATGTGTCATAGACAAAGTCACGCGAAATCAGTGCCAGGAATGTCGC
TTTAAGAAATGCATCTATGTTGGCATGGCAACAGATTTGGTGCTGGATGACAGCAAGAGG
CTGGCCAAGAGGAAGCTGATAGAGGAGAACCGGGAGAAAAGACGGCGGGAAGAGCTGCAG
AAGTCCATCGGGCACAAGCCAGAGCCCACAGACGAGGAATGGGAGCTCATCAAAACTGTC
ACCGAAGCCCATGTGGCGACCAACGCCCAAGGCAGCCACTGGAAGCAAAAACCGAAATTT
CTGCCAGAAGACATTGGACAAGCACCAATAGTCAATGCCCCAGAAGGTGGAAAGGTTGAC
TTGGAAGCCTTCAGCCATTTTACAAAAATCATCACACCAGCAATTACCAGAGTGGTGGAT
TTTGCCAAAAAGTTGCCTATGTTTTGTGAGCTGCCATGTGAAGACCAGATCATCCTCCTC
AAAGGCTGCTGCATGGAGATCATGTCCCTTCGCGCTGCTGTGCGCTATGACCCGGAAAGT
GAGACTTTAACCTTGAATGGGGAAATGGCAGTGATACGGGGCCAGCTGAAAAATGGGGGT
CTTGGGGTGGTGTCAGACGCCATCTTTGACCTAGGCATGTCTCTGTCTTCTTTCAACCTG
GATGACACTGAAGTAGCCCTCCTTCAGGCCGTCCTGCTGATGTCTTCAGATCGCCCGGGG
CTTGCCTGTGTTGAGAGAATAGAAAAGTACCAAGATAGTTTCCTGCTGGCCTTTGAACAC
TATATCAATTACCGAAAACACCACGTGACACACTTTTGGCCAAAACTCCTGATGAAGGTG
ACAGATCTGCGGATGATAGGAGCCTGCCATGCCAGCCGCTTCCTGCACATGAAGGTGGAA
TGCCCCACAGAACTCCTCCCCCCTTTGTTCCTGGAAGTGTTCGAGGATTAG
PF00104
Hormone_recep
PF00105
zf-C4
component
nucleus
component
organelle
component
membrane-bound organelle
component
intracellular membrane-bound organelle
function
nucleic acid binding
function
steroid hormone receptor activity
function
transcription factor activity
function
thyroid hormone receptor activity
function
ligand-dependent nuclear receptor activity
function
DNA binding
function
binding
function
signal transducer activity
function
receptor activity
process
regulation of transcription, DNA-dependent
process
regulation of biological process
process
regulation of physiological process
process
regulation of metabolism
process
regulation of cellular metabolism
process
regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
regulation of transcription
"
|
| owl:sameAs | |
| rdfs:label |
"[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object