Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07425"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Diphenylmethanes
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Diphenylmethanes
Phenoxyacetic Acid Derivatives
Cumenes
Phenol Ethers
Toluenes
Phenols and Derivatives
Alkyl Aryl Ethers
Polyols
Enols
Polyamines
Carboxylic Acids
Enolates
phenoxyacetate
cumene
phenol ether
toluene
alkyl aryl ether
phenol derivative
polyol
polyamine
enol
ether
carboxylic acid
carboxylic acid derivative
enolate
logP
4.23
ALOGPS
logS
-5.1
ALOGPS
Water Solubility
2.61e-03 g/l
ALOGPS
logP
5.35
ChemAxon
IUPAC Name
2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid
ChemAxon
Traditional IUPAC Name
4-[(4-hydroxy-3-isopropylphenyl)methyl]-3,5-dimethylphenoxyacetic acid
ChemAxon
Molecular Weight
328.4022
ChemAxon
Monoisotopic Weight
328.167459256
ChemAxon
SMILES
CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1
ChemAxon
Molecular Formula
C20H24O4
ChemAxon
InChI
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
ChemAxon
InChIKey
InChIKey=QNAZTOHXCZPOSA-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
66.76
ChemAxon
Refractivity
94.6
ChemAxon
Polarizability
36.6
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.93
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
9862248
PubChem Substance
99443896
ChemSpider
8037944
PDB
B72
IUPHAR
2639
Guide to Pharmacology
2639
BE0003867
Thyroid hormone receptor, alpha isoform 1 variant
Human
# 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
Thyroid hormone receptor, alpha isoform 1 variant
Involved in protein heterodimerization activity
Cytoplasmic
None
7.97
45440.1
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:11796
GenBank Gene Database
AB209346
GenBank Protein Database
62088272
UniProtKB
Q59FW3
UniProt Accession
Q59FW3_HUMAN
>Thyroid hormone receptor, alpha isoform 1 variant
SEWNSARSPDGKRKRKNGQCSLKTSMSGYIPSYLDKDEQCVVCGDKATGYHYRCITCEGC
KGFFRRTIQKNLHPTYSCKYDSCCVIDKITRNQCQLCRFKKCIAVGMAMDLVLDDSKRVA
KRKLIEQNRERRRKEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLP
DDIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPCEDQIILLKG
CCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGVVSDAIFELGKSLSAFNLDD
TEVALLQAVLLMSTDRSGLLCVDKIEKSQEAYLLAFEHYVNHRKHNIPHFWPKLLMKVTD
LRMIGACHASRFLHMKVECPTELFPPLFLEVFEDQEV
PF00104
Hormone_recep
PF00105
zf-C4
component
nucleus
component
organelle
component
membrane-bound organelle
component
intracellular membrane-bound organelle
function
receptor activity
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
process
regulation of transcription
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
BE0000315
Thyroid hormone receptor beta
Human
# 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
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
organelle
component
membrane-bound organelle
component
intracellular membrane-bound organelle
component
nucleus
function
signal transducer activity
function
receptor activity
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
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
process
regulation of transcription, DNA-dependent
process
regulation of biological process
"
|
| rdfs:label |
"{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid"
|
| 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