Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01830"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid"
|
| rdf:type | |
| 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
Phenylpropylamines
Salicylic Acid and Derivatives
Amphetamines and Derivatives
Benzamides
Benzoyl Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Organic Phosphonic Acids
Organic Phosphines and Derivatives
Secondary Carboxylic Acid Amides
Primary Carboxylic Acid Amides
Polyamines
Carboxylic Acids
Enolates
salicylic acid or derivative
amphetamine or derivative
phenylpropylamine
benzamide
phenol ether
benzoyl
alkyl aryl ether
benzene
phosphonic acid derivative
phosphonic acid
secondary carboxylic acid amide
primary carboxylic acid amide
carboxamide group
phosphine
polyamine
carboxylic acid
ether
enolate
amine
organonitrogen compound
logP
1.25
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
1.01e-02 g/l
ALOGPS
logP
0.54
ChemAxon
IUPAC Name
{4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid
ChemAxon
Traditional IUPAC Name
4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenylphosphonic acid
ChemAxon
Molecular Weight
665.6082
ChemAxon
Monoisotopic Weight
665.226717571
ChemAxon
SMILES
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O
ChemAxon
Molecular Formula
C30H41N3O10P2
ChemAxon
InChI
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1
ChemAxon
InChIKey
InChIKey=SPSGYTWOIGAABK-RPBOFIJWSA-N
ChemAxon
Polar Surface Area (PSA)
225.58
ChemAxon
Refractivity
166.34
ChemAxon
Polarizability
67.14
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
10
ChemAxon
H Bond Donor Count
7
ChemAxon
pKa (strongest acidic)
1.27
ChemAxon
pKa (strongest basic)
-1.1
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
9896036
PubChem Substance
46506466
ChemSpider
2123
PDB
CC1
BE0000842
Tyrosine-protein kinase Lck
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
unknown
Tyrosine-protein kinase Lck
Involved in protein kinase activity
Tyrosine kinase that plays an essential role for the selection and maturation of developing T-cell in the thymus and in mature T-cell function. Is constitutively associated with the cytoplasmic portions of the CD4 and CD8 surface receptors and plays a key role in T-cell antigen receptor(TCR)-linked signal transduction pathways. Association of the TCR with a peptide antigen-bound MHC complex facilitates the interaction of CD4 and CD8 with MHC class II and class I molecules, respectively, and thereby recruits the associated LCK to the vicinity of the TCR/CD3 complex. LCK then phosphorylates tyrosines residues within the immunoreceptor tyrosines-based activation motifs (ITAMs) in the cytoplasmic tails of the TCRgamma chains and CD3 subunits, initiating the TCR/CD3 signaling pathway. In addition, contributes to signaling by other receptor molecules. Associates directly with the cytoplasmic tail of CD2, and upon engagement of the CD2 molecule, LCK undergoes hyperphosphorylation and activation. Also plays a role in the IL2 receptor-linked signaling pathway that controls T-cell proliferative response. Binding of IL2 to its receptor results in increased activity of LCK. Is expressed at all stages of thymocyte development and is required for the regulation of maturation events that are governed by both pre-TCR and mature alpha beta TCR
LCK
1p34.3
Cytoplasm. Cell membrane; lipid-anchor; cytoplasmic side. Present in lipid rafts in an unactive form
None
5.03
57870.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:6524
GenAtlas
LCK
GeneCards
LCK
GenBank Gene Database
X05027
GenBank Protein Database
36808
UniProtKB
P06239
UniProt Accession
LCK_HUMAN
EC 2.7.10.2
LSK
Lymphocyte cell-specific protein-tyrosine kinase
p56-LCK
T cell- specific protein-tyrosine kinase
>Proto-oncogene tyrosine-protein kinase LCK
GCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPL
QDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANS
LEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHY
KIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVP
RETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLV
RLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYI
HRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKS
DVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERP
EDRPTFDYLRSVLEDFFTATEGQYQPQP
>1524 bp
ATGGGCTGTGGCTGCAGCTCACACCCGGAAGATGACTGGATGGAAAACATCGATGTGTGT
GAGAACTGCCATTATCCCATAGTCCCACTGGATGGCAAGGGCACGCTGCTCATCCGAAAT
GGCTCTGAGGTGCGGGACCCACTGGTTACCTACGAAGGCTCCAATCCGCCGGCTTCCCCA
CTGCAAGACAACCTGGTTATCGCTCTGCACAGCTATGAGCCCTCTCACGACGGAGATCTG
GGCTTTGAGAAGGGGGAACAGCTCCGCATCCTGGAGCAGAGCGGCGAGTGGTGGAAGGCG
CAGTCCCTGACCACGGGCCAGGAAGGCTTCATCCCCTTCAATTTTGTGGCCAAAGCGAAC
AGCCTGGAGCCCGAACCCTGGTTCTTCAAGAACCTGAGCCGCAAGGACGCGGAGCGGCAG
CTCCTGGCGCCCGGGAACACTCACGGCTCCTTCCTCATCCGGGAGAGCGAGAGCACCGCG
GGATCGTTTTCACTGTCGGTCCGGGACTTCGACCAGAACCAGGGAGAGGTGGTGAAACAT
TACAAGATCCGTAATCTGGACAACGGTGGCTTCTACATCTCCCCTCGAATCACTTTTCCC
GGCCTGCATGAACTGGCCTCCGCCATTACACCAATCGCTTCAGATGGGCTGTGCACACGG
TTGAGCCGCCCCTGCCAGACCCAGAAGCCCCAGAAGCCGTGGTGGGAGGACGAGTGGGAG
GTTCCCAGGGAGACGCTGAAGCTGGTGGAGCGGCTGGGGGCTGGACAGTTCGGGAGGTGT
GGATGGGGTACTACAACGGGCACAACGAAGGTGGCGGTGAAGAGCCTGAAGCAGGGCAGC
ATGTCCGCCGGACGCCTTCCTGCCGAGGCCAACCTCATGAAGCAGCTGCAACACCAGCGG
CTGGTTCGGCTCTACGCTGTGGTCACCCAGGAGCCCATCTACATCATCACTGAATACATG
GAGAATGGGAGTCTAGTGGATTTTCTCAAGACCCCTTCAGGCATCAAGTTGACCATCAAC
AAACTCCTGGACATGGCAGCCCAAATTGCAGAAGGCATGGCATTCATTGAAGAGCGGAAT
TATATTCATCGTGACCTTCGGGCTGCCAACATTCTGGTGTCTGACACCCTGAGCTGCAAG
ATTGCAGACTTTGGCCTAGCACGCCTCATTGAGGACAACGAGTACACAGCCAGGGAGGGG
GCCAAGTTTCCCATTAAGTGGACAGCGCCAGAAGCCATTAACTACGGGACATTCACCATC
AAGTCAGATGTGTGGTCTTTTGGGATCCTGCTGACGGAAATTGTCACCCACGGCCGCATC
CCTTACCCAGGGATGACCAACCCGGAGGTGATTCAGAACCTGGAGCGAGGCTACCGCATG
GTGCGCCCTGACAACTGTCCAGAGGAGCTGTACCAACTCATGAGGCTGTGCTGGAAGGAG
CGCCCAGAGGACCGGCCCACCTTTGACTACCTGCGCAGTGTGCTGGAGGACTTCTTCACG
GCCACAGAGGGCAGTACAGCCTAG
PF07714
Pkinase_Tyr
PF00017
SH2
PF00018
SH3_1
function
transferase activity, transferring phosphorus-containing groups
function
kinase activity
function
nucleotide binding
function
protein kinase activity
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
transferase activity
function
catalytic activity
function
protein-tyrosine kinase activity
function
ATP binding
process
biopolymer modification
process
protein modification
process
intracellular signaling cascade
process
protein amino acid phosphorylation
process
physiological process
process
cellular process
process
cell communication
process
metabolism
process
signal transduction
process
macromolecule metabolism
process
biopolymer metabolism
"
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| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object