Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07627"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids.
Alpha Amino Acid Amides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Benzene and Substituted Derivatives
Tetrahydrofurans
Oxolanes
Organic Thiocarbonic Acid Derivatives
Secondary Carboxylic Acid Amides
Hemiacetals
Enolates
Carboxylic Acids
Polyamines
benzene
oxolane
tetrahydrofuran
secondary carboxylic acid amide
thiocarbonic acid derivative
carboxamide group
hemiacetal
ether
polyamine
enolate
carboxylic acid
amine
organonitrogen compound
logP
1.38
ALOGPS
logS
-4
ALOGPS
Water Solubility
3.75e-02 g/l
ALOGPS
logP
2.46
ChemAxon
IUPAC Name
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
ChemAxon
Traditional IUPAC Name
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
ChemAxon
Molecular Weight
351.464
ChemAxon
Monoisotopic Weight
351.161662371
ChemAxon
SMILES
[H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1
ChemAxon
Molecular Formula
C17H25N3O3S
ChemAxon
InChI
InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
ChemAxon
InChIKey
InChIKey=DBPWWBMTZYJGGV-KKUMJFAQSA-N
ChemAxon
Polar Surface Area (PSA)
82.62
ChemAxon
Refractivity
97.68
ChemAxon
Polarizability
38
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
9.43
ChemAxon
pKa (strongest basic)
-2.7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
6857711
PubChem Substance
99444098
ChemSpider
21613589
PDB
D5G
BE0003346
Calpain-1 catalytic subunit
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
Calpain-1 catalytic subunit
Involved in calcium ion binding
Calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodelling and signal transduction
CAPN1
11q13
Cytoplasm (By similarity). Cell membrane (By similarity)
None
5.35
81891.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1476
GenAtlas
CAPN1
GenBank Gene Database
X04366
UniProtKB
P07384
UniProt Accession
CAN1_HUMAN
Calcium-activated neutral proteinase 1
Calpain mu-type
Calpain-1 large subunit
CANP 1
EC 3.4.22.52
Micromolar-calpain
muCANP
>Calpain-1 catalytic subunit
MSEEIITPVYCTGVSAQVQKQRARELGLGRHENAIKYLGQDYEQLRVRCLQSGTLFRDEA
FPPVPQSLGYKDLGPNSSKTYGIKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAA
IASLTLNDTLLHRVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPIKDGKLVFVHS
AEGNEFWSALLEKAYAKVNGSYEALSGGSTSEGFEDFTGGVTEWYELRKAPSDLYQIILK
ALERGSLLGCSIDISSVLDMEAITFKKLVKGHAYSVTGAKQVNYRGQVVSLIRMRNPWGE
VEWTGAWSDSSSEWNNVDPYERDQLRVKMEDGEFWMSFRDFMREFTRLEICNLTPDALKS
RTIRKWNTTLYEGTWRRGSTAGGCRNYPATFWVNPQFKIRLDETDDPDDYGDRESGCSFV
LALMQKHRRRERRFGRDMETIGFAVYEVPPELVGQPAVHLKRDFFLANASRARSEQFINL
REVSTRFRLPPGEYVVVPSTFEPNKEGDFVLRFFSEKSAGTVELDDQIQANLPDEQVLSE
EEIDENFKALFRQLAGEDMEISVKELRTILNRIISKHKDLRTKGFSLESCRSMVNLMDRD
GNGKLGLVEFNILWNRIRNYLSIFRKFDLDKSGSMSAYEMRMAIESAGFKLNKKLYELII
TRYSEPDLAVDFDNFVCCLVRLETMFRFFKTLDTDLDGVVTFDLFKWLQLTMFA
>2145 bp
ATGTCGGAGGAGATCATCACGCCGGTGTACTGCACTGGGGTGTCAGCCCAAGTGCAGAAG
CAGCGGGCCAGGGAGCTGGGCCTGGGCCGCCATGAGAATGCCATCAAGTACCTGGGCCAG
GATTATGAGCAGCTGCGGGTGCGATGCCTGCAGAGTGGGACCCTCTTCCGTGATGAGGCC
TTCCCCCCGGTACCCCAGAGCCTGGGTTACAAGGACCTGGGTCCCAATTCCTCCAAGACC
TATGGCATCAAGTGGAAGCGTCCCACGGAACTGCTGTCAAACCCCCAGTTCATTGTGGAT
GGAGCTACCCGCACAGACATCTGCCAGGGAGCACTGGGGGACTGCTGGCTCTTGGCGGCC
ATTGCCTCCCTCACTCTCAACGACACCCTCCTGCACCGAGTGGTTCCGCACGGCCAGAGC
TTCCAGAATGGCTATGCCGGCATCTTCCATTTCCAGCTGTGGCAATTTGGGGAGTGGGTG
GACGTGGTCGTGGATGACCTGCTGCCCATCAAGGACGGGAAGCTAGTGTTCGTGCACTCT
GCCGAAGGCAACGAGTTCTGGAGCGCCCTGCTTGAGAAGGCCTATGCCAAGGTAAATGGC
AGCTACGAGGCCCTGTCAGGGGGCAGCACCTCAGAGGGCTTTGAGGACTTCACAGGCGGG
GTTACCGAGTGGTACGAGTTGCGCAAGGCTCCCAGTGACCTCTACCAGATCATCCTCAAG
GCGCTGGAGCGGGGCTCCCTGCTGGGCTGCTCCATAGACATCTCCAGCGTTCTAGACATG
GAGGCCATCACTTTCAAGAAGTTGGTGAAGGGCCATGCCTACTCTGTGACCGGGGCCAAG
CAGGTGAACTACCGAGGCCAGGTGGTGAGCCTGATCCGGATGCGGAACCCCTGGGGCGAG
GTGGAGTGGACGGGAGCCTGGAGCGACAGCTCCTCAGAGTGGAACAACGTGGACCCATAT
GAACGGGACCAGCTCCGGGTCAAGATGGAGGACGGGGAGTTCTGGATGTCATTCCGAGAC
TTCATGCGGGAGTTCACCCGCCTGGAGATCTGCAACCTCACACCCGACGCCCTCAAGAGC
CGGACCATCCGCAAATGGAACACCACACTCTACGAAGGCACCTGGCGGCGGGGGAGCACC
GCGGGGGGCTGCCGAAACTACCCAGCCACCTTCTGGGTGAACCCTCAGTTCAAGATCCGG
CTGGATGAGACGGATGACCCGGACGACTACGGGGACCGCGAGTCAGGCTGCAGCTTCGTG
CTCGCCCTTATGCAGAAGCACCGTCGCCGCGAGCGCCGCTTCGGCCGCGACATGGAGACT
ATTGGCTTCGCGGTCTACGAGGTCCCTCCGGAGCTGGTGGGCCAGCCGGCCGTACACTTG
AAGCGTGACTTCTTCCTGGCCAATGCGTCTCGGGCGCGCTCAGAGCAGTTCATCAACCTG
CGAGAGGTCAGCACCCGCTTCCGCCTGCCACCCGGGGAGTATGTGGTGGTGCCCTCCACC
TTCGAGCCCAACAAGGAGGGCGACTTCGTGCTGCGCTTCTTCTCAGAGAAGAGTGCTGGG
ACTGTGGAGCTGGATGACCAGATCCAGGCCAATCTCCCCGATGAGCAAGTGCTCTCAGAA
GAGGAGATTGACGAGAACTTCAAGGCCCTCTTCAGGCAGCTGGCAGGGGAGGACATGGAG
ATCAGCGTGAAGGAGTTGCGGACAATCCTCAATAGGATCATCAGCAAACACAAAGACCTG
CGGACCAAGGGCTTCAGCCTAGAGTCGTGCCGCAGCATGGTGAACCTCATGGATCGTGAT
GGCAATGGGAAGCTGGGCCTGGTGGAGTTCAACATCCTGTGGAACCGCATCCGGAATTAC
CTGTCCATCTTCCGGAAGTTTGACCTGGACAAGTCGGGCAGCATGAGTGCCTACGAGATG
CGGATGGCCATTGAGTCGGCAGGCTTCAAGCTCAACAAGAAGCTGTACGAGCTCATCATC
ACCCGCTACTCGGAGCCCGACCTGGCGGTCGACTTTGACAATTTCGTTTGCTGCCTGGTG
CGGCTAGAGACCATGTTCCGATTTTTCAAAACTCTGGACACAGATCTGGATGGAGTTGTG
ACCTTTGACTTGTTTAAGTGGTTGCAGCTGACCATGTTTGCATGA
PF00036
efhand
PF01067
Calpain_III
PF00648
Peptidase_C2
component
cell
component
intracellular
function
catalytic activity
function
peptidase activity
function
endopeptidase activity
function
hydrolase activity
function
cysteine-type endopeptidase activity
function
ion binding
function
calpain activity
function
cation binding
function
binding
function
calcium ion binding
process
metabolism
process
proteolysis
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
physiological process
"
|
| rdfs:label |
"(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE"
|
| 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