Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02628"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide"
|
| 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
Tetralins
Pyrrolidinecarboxamides
Benzene and Substituted Derivatives
Tertiary Carboxylic Acid Amides
Tertiary Amines
Secondary Carboxylic Acid Amides
Enolates
Carboxylic Acids
Dialkylamines
Polyamines
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
alpha-amino acid or derivative
tetralin
pyrrolidine-2-carboxamide
pyrrolidine carboxylic acid or derivative
benzene
pyrrolidine
tertiary carboxylic acid amide
carboxamide group
tertiary amine
secondary carboxylic acid amide
secondary aliphatic amine
secondary amine
carboxylic acid
polyamine
enolate
amine
organonitrogen compound
logP
2.26
ALOGPS
logS
-4.1
ALOGPS
Water Solubility
3.62e-02 g/l
ALOGPS
logP
2.45
ChemAxon
IUPAC Name
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
ChemAxon
Traditional IUPAC Name
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
ChemAxon
Molecular Weight
442.5942
ChemAxon
Monoisotopic Weight
442.294391102
ChemAxon
SMILES
[H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C
ChemAxon
Molecular Formula
C25H38N4O3
ChemAxon
InChI
InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
ChemAxon
InChIKey
InChIKey=JUJIMRZGUBTJRV-NASSWSRMSA-N
ChemAxon
Polar Surface Area (PSA)
90.54
ChemAxon
Refractivity
124.46
ChemAxon
Polarizability
49.19
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.54
ChemAxon
pKa (strongest basic)
8.6
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
4369343
PubChem Substance
46505788
ChemSpider
3571936
BindingDB
13166
PDB
998
BE0001156
E3 ubiquitin-protein ligase XIAP
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
E3 ubiquitin-protein ligase XIAP
Involved in caspase inhibition and apoptosis suppression
Apoptotic suppressor. Inhibitor of caspase-3, -7 and -9
XIAP
Xq25
Cytoplasm
None
6.63
56685.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:592
GenAtlas
BIRC4
GeneCards
BIRC4
GenBank Gene Database
U45880
GenBank Protein Database
1184320
UniProtKB
P98170
UniProt Accession
XIAP_HUMAN
HILP
IAP-like protein
Inhibitor of apoptosis protein 3
X-linked IAP
X-linked inhibitor of apoptosis protein
>Baculoviral IAP repeat-containing protein 4
MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDT
VRCFSCHAAVDRWQYGDSAVGRHRKVSPNCRFINGFYLENSATQSTNSGIQNGQYKVENY
LGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLT
PRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRSE
SDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKC
FHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEKTP
SLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKD
SMQDESSQTSLQKEISTEEQLRRLQEEKLCKICMDRNIAIVFVPCGHLVTCKQCAEAVDK
CPMCYTVITFKQKIFMS
>1494 bp
ATGACTTTTAACAGTTTTGAAGGATCTAAAACTTGTGTACCTGCAGACATCAATAAGGAA
GAAGAATTTGTAGAAGAGTTTAATAGATTAAAAACTTTTGCTAATTTTCCAAGTGGTAGT
CCTGTTTCAGCATCAACACTGGCACGAGCAGGGTTTCTTTATACTGGTGAAGGAGATACC
GTGCGGTGCTTTAGTTGTCATGCAGCTGTAGATAGATGGCAATATGGAGACTCAGCAGTT
GGAAGACACAGGAAAGTATCCCCAAATTGCAGATTTATCAACGGCTTTTATCTTGAAAAT
AGTGCCACGCAGTCTACAAATTCTGGTATCCAGAATGGTCAGTACAAAGTTGAAAACTAT
CTGGGAAGCAGAGATCATTTTGCCTTAGACAGGCCATCTGAGACACATGCAGACTATCTT
TTGAGAACTGGGCAGGTTGTAGATATATCAGACACCATATACCCGAGGAACCCTGCCATG
TATTGTGAAGAAGCTAGATTAAAGTCCTTTCAGAACTGGCCAGACTATGCTCACCTAACC
CCAAGAGAGTTAGCAAGTGCTGGACTCTACTACACAGGTATTGGTGACCAAGTGCAGTGC
TTTTGTTGTGGTGGAAAACTGAAAAATTGGGAACCTTGTGATCGTGCCTGGTCAGAACAC
AGGCGACACTTTCCTAATTGCTTCTTTGTTTTGGGCCGGAATCTTAATATTCGAAGTGAA
TCTGATGCTGTGAGTTCTGATAGGAATTTCCCAAATTCAACAAATCTTCCAAGAAATCCA
TCCATGGCAGATTATGAAGCACGGATCTTTACTTTTGGGACATGGATATACTCAGTTAAC
AAGGAGCAGCTTGCAAGAGCTGGATTTTATGCTTTAGGTGAAGGTGATAAAGTAAAGTGC
TTTCACTGTGGAGGAGGGCTAACTGATTGGAAGCCCAGTGAAGACCCTTGGGAACAACAT
GCTAAATGGTATCCAGGGTGCAAATATCTGTTAGAACAGAAGGGACAAGAATATATAAAC
AATATTCATTTAACTCATTCACTTGAGGAGTGTCTGGTAAGAACTACTGAGAAAACACCA
TCACTAACTAGAAGAATTGATGATACCATCTTCCAAAATCCTATGGTACAAGAAGCTATA
CGAATGGGGTTCAGTTTCAAGGACATTAAGAAAATAATGGAGGAAAAAATTCAGATATCT
GGGAGCAACTATAAATCACTTGAGGTTCTGGTTGCAGATCTAGTGAATGCTCAGAAAGAC
AGTATGCAAGATGAGTCAAGTCAGACTTCATTACAGAAAGAGATTAGTACTGAAGAGCAG
CTAAGGCGCCTGCAAGAGGAGAAGCTTTGCAAAATCTGTATGGATAGAAATATTGCTATC
GTTTTTGTTCCTTGTGGACATCTAGTCACTTGTAAACAATGTGCTGAAGCAGTTGACAAG
TGTCCCATGTGCTACACAGTCATTACTTTCAAGCAAAAAATTTTTATGTCTTAA
PF00653
BIR
component
ubiquitin ligase complex
component
cell
component
intracellular
component
protein complex
function
ligase activity, forming carbon-nitrogen bonds
function
ion binding
function
acid-amino acid ligase activity
function
cation binding
function
transition metal ion binding
function
binding
function
zinc ion binding
function
ubiquitin-protein ligase activity
function
catalytic activity
function
ligase activity
process
biopolymer metabolism
process
regulation of biological process
process
negative regulation of apoptosis
process
biopolymer modification
process
regulation of physiological process
process
anti-apoptosis
process
protein modification
process
regulation of cellular physiological process
process
regulation of programmed cell death
process
regulation of apoptosis
process
physiological process
process
ubiquitin cycle
process
metabolism
process
protein ubiquitination
process
macromolecule metabolism
"
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object