Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03757"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids and Derivatives
Alpha Amino Acid Amides
Secondary Carboxylic Acid Amides
Primary Carboxylic Acid Amides
Carbamic Acids and Derivatives
Enolates
Carboxylic Acids
Polyamines
Ethers
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
alpha-amino acid or derivative
primary carboxylic acid amide
carboxamide group
secondary carboxylic acid amide
carbamic acid derivative
enolate
polyamine
ether
carboxylic acid
amine
organonitrogen compound
logP
-0.49
ALOGPS
logS
-1.8
ALOGPS
Water Solubility
4.02e+00 g/l
ALOGPS
logP
-0.43
ChemAxon
IUPAC Name
tert-butyl N-[(1R)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate
ChemAxon
Traditional IUPAC Name
tert-butyl N-[(1R)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate
ChemAxon
Molecular Weight
259.3021
ChemAxon
Monoisotopic Weight
259.153206175
ChemAxon
SMILES
C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O
ChemAxon
Molecular Formula
C11H21N3O4
ChemAxon
InChI
InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7+/m0/s1
ChemAxon
InChIKey
InChIKey=OAXZAMSRJZWMEV-NKWVEPMBSA-N
ChemAxon
Polar Surface Area (PSA)
110.52
ChemAxon
Refractivity
64.49
ChemAxon
Polarizability
26.93
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.55
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936785
PubChem Substance
46508712
PDB
BAA
BE0003758
Chymotrypsin-like elastase family member 1
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
Chymotrypsin-like elastase family member 1
Involved in calcium ion binding
Acts upon elastin
CELA1
12q13
Secreted
None
8.38
27798.0
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:3308
GeneCards
CELA1
GenBank Gene Database
AF120493
GenBank Protein Database
4731318
UniProtKB
Q9UNI1
UniProt Accession
CELA1_HUMAN
Elastase-1
>Chymotrypsin-like elastase family member 1
MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT
AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS
VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS
YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV
FTQVSAYISWINNVIASN
>777 bp
ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC
GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT
GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA
GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG
AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC
TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC
GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT
AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC
CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC
TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT
GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC
CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC
TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA
PF00089
Trypsin
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object