Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04012"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Benzenesulfonamides
Toluenes
Amino Fatty Acids
Thiomorpholines
1,4-Thiazines
Sulfonamides
Sulfonyls
Secondary Carboxylic Acid Amides
Enolates
Polyamines
Thioethers
Carboxylic Acids
benzenesulfonamide
toluene
para-thiazine
1,4-thiazinane
benzene
sulfonic acid derivative
sulfonyl
sulfonamide
secondary carboxylic acid amide
carboxamide group
thioether
carboxylic acid
polyamine
enolate
amine
organonitrogen compound
logP
1.29
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
6.55e-02 g/l
ALOGPS
logP
2.31
ChemAxon
IUPAC Name
(2S)-4-methyl-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}pentanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid
ChemAxon
Molecular Weight
414.539
ChemAxon
Monoisotopic Weight
414.128313332
ChemAxon
SMILES
[H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O
ChemAxon
Molecular Formula
C18H26N2O5S2
ChemAxon
InChI
InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
ChemAxon
InChIKey
InChIKey=GFEHACHKMVZGNQ-HOTGVXAUSA-N
ChemAxon
Polar Surface Area (PSA)
103.78
ChemAxon
Refractivity
105.21
ChemAxon
Polarizability
41.57
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.37
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
446411
PubChem Substance
46506052
ChemSpider
393777
PDB
TST
BE0000695
Peptidyl-prolyl cis-trans isomerase FKBP1A
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
Peptidyl-prolyl cis-trans isomerase FKBP1A
Posttranslational modification, protein turnover, chaperones
May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
FKBP1A
20p13
Cytoplasm
None
8.48
11820.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:3711
GenAtlas
FKBP1A
GeneCards
FKBP1A
GenBank Gene Database
M34539
GenBank Protein Database
182628
UniProtKB
P62942
UniProt Accession
FKB1A_HUMAN
12 kDa FKBP
EC 5.2.1.8
FKBP-12
Immunophilin FKBP12
Peptidyl-prolyl cis-trans isomerase
PPIase
Rotamase
>FK506-binding protein 1A
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE
EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
>327 bp
ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC
CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC
CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG
GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT
TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC
GATGTGGAGCTTCTAAAACTGGAATGA
PF00254
FKBP_C
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
protein folding
process
physiological process
process
metabolism
"
|
| owl:sameAs | |
| rdfs:label |
"(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object