Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03405"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N"
|
| rdf:type | |
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Amides
Benzyloxycarbonyls
Benzylethers
Pyrrolidones
Dicarboxylic Acids and Derivatives
Tertiary Carboxylic Acid Amides
Ketones
Tertiary Amines
Secondary Carboxylic Acid Amides
Carbamic Acids and Derivatives
Carboxylic Acids
Polyamines
Enolates
Ethers
benzyloxycarbonyl
benzylether
pyrrolidone
dicarboxylic acid derivative
benzene
pyrrolidine
tertiary carboxylic acid amide
secondary carboxylic acid amide
carboxamide group
carbamic acid derivative
tertiary amine
ketone
polyamine
ether
enolate
carboxylic acid
carbonyl group
amine
organonitrogen compound
logP
2.89
ALOGPS
logS
-5.1
ALOGPS
Water Solubility
4.50e-03 g/l
ALOGPS
logP
4.28
ChemAxon
IUPAC Name
benzyl N-[(1R)-1-{[(3R)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate
ChemAxon
Traditional IUPAC Name
benzyl N-[(1R)-1-{[(3R)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate
ChemAxon
Molecular Weight
594.6985
ChemAxon
Monoisotopic Weight
594.305349718
ChemAxon
SMILES
CC(C)C[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
ChemAxon
Molecular Formula
C32H42N4O7
ChemAxon
InChI
InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27-/m1/s1
ChemAxon
InChIKey
InChIKey=GXENQLUSOCKXDN-ZONZVBGPSA-N
ChemAxon
Polar Surface Area (PSA)
143.14
ChemAxon
Refractivity
158.89
ChemAxon
Polarizability
64.11
ChemAxon
Rotatable Bond Count
15
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.3
ChemAxon
pKa (strongest basic)
-3.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936663
PubChem Substance
46506182
PDB
PCM
BE0003417
Cathepsin K
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
# 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
Cathepsin K
Involved in cysteine-type endopeptidase activity
Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation
CTSK
1q21
Lysosome
None
8.65
36966.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2536
GenAtlas
CTSK
GenBank Gene Database
U13665
UniProtKB
P43235
UniProt Accession
CATK_HUMAN
Cathepsin K precursor
Cathepsin O
Cathepsin O2
Cathepsin X
EC 3.4.22.38
>Cathepsin K
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIH
NLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVD
YRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGG
YMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVA
RVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGE
NWGNKGYILMARNKNNACGIANLASFPKM
>990 bp
ATGTGGGGGCTCAAGGTTCTGCTGCTACCTGTGGTGAGCTTTGCTCTGTACCCTGAGGAG
ATACTGGACACCCACTGGGAGCTATGGAAGAAGACCCACAGGAAGCAATATAACAACAAG
GTGGATGAAATCTCTCGGCGTTTAATTTGGGAAAAAAACCTGAAGTATATTTCCATCCAT
AACCTTGAGGCTTCTCTTGGTGTCCATACATATGAACTGGCTATGAACCACCTGGGGGAC
ATGACCAGTGAAGAGGTGGTTCAGAAGATGACTGGACTCAAAGTACCCCTGTCTCATTCC
CGCAGTAATGACACCCTTTATATCCCAGAATGGGAAGGTAGAGCCCCAGACTCTGTCGAC
TATCGAAAGAAAGGATATGTTACTCCTGTCAAAAATCAGGGTCAGTGTGGTTCCTGTTGG
GCTTTTAGCTCTGTGGGTGCCCTGGAGGGCCAACTCAAGAAGAAAACTGGCAAACTCTTA
AATCTGAGTCCCCAGAACCTAGTGGATTGTGTGTCTGAGAATGATGGCTGTGGAGGGGGC
TACATGACCAATGCCTTCCAATATGTGCAGAAGAACCGGGGTATTGACTCTGAAGATGCC
TACCCATATGTGGGACAGGAAGAGAGTTGTATGTACAACCCAACAGGCAAGGCAGCTAAA
TGCAGAGGGTACAGAGAGATCCCCGAGGGGAATGAGAAAGCCCTGAAGAGGGCAGTGGCC
CGAGTGGGACCTGTCTCTGTGGCCATTGATGCAAGCCTGACCTCCTTCCAGTTTTACAGC
AAAGGTGTGTATTATGATGAAAGCTGCAATAGCGATAATCTGAACCATGCGGTTTTGGCA
GTGGGATATGGAATCCAGAAGGGAAACAAGCACTGGATAATTAAAAACAGCTGGGGAGAA
AACTGGGGAAACAAAGGATATATCCTCATGGCTCGAAATAAGAACAACGCCTGTGGCATT
GCCAACCTGGCCAGCTTCCCCAAGATGTGA
PF00112
Peptidase_C1
PF08246
Inhibitor_I29
function
peptidase activity
function
endopeptidase activity
function
cysteine-type endopeptidase activity
function
cysteine-type peptidase activity
function
catalytic activity
function
hydrolase activity
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
process
protein metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object