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BDBM50458513 Alpha Tocopherol::Aquasol E::CHEBI:18145::E307::Tocopherol::VITAMIN E::Vitamin E

SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1

InChI Key: InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N

Data: 1 IC50  1 Kd  1 EC50

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50458513   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glutathione S-transferase Pi


(Homo sapiens (Human))
BDBM50458513
PNG
(Alpha Tocopherol | Aquasol E | CHEBI:18145 | E307 ...)
Show SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Show InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
PDB

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antibodypedia
GoogleScholar
KEGG
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human GSTP1-1


J Med Chem 61: 7448-7470 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00318
BindingDB Entry DOI: 10.7270/Q23T9KVG
More data for this
Ligand-Target Pair
Alpha-tocopherol transfer protein


(Homo sapiens)
BDBM50458513
PNG
(Alpha Tocopherol | Aquasol E | CHEBI:18145 | E307 ...)
Show SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Show InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
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PDB
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n/an/an/a 2.40n/an/an/an/an/a



Universidad de la Rep£blica

Curated by ChEMBL


Assay Description
Displacement of NBD-Toc from human recombinant alphaTTP


Bioorg Med Chem 17: 8143-8 (2009)


Article DOI: 10.1016/j.bmc.2009.10.046
BindingDB Entry DOI: 10.7270/Q2K93BBR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catalase


(Rattus norvegicus)
BDBM50458513
PNG
(Alpha Tocopherol | Aquasol E | CHEBI:18145 | E307 ...)
Show SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Show InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



Sri Venkateswara University

Curated by ChEMBL


Assay Description
Inhibition of catalase in Wistar rat brain


Eur J Med Chem 45: 203-9 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.045
BindingDB Entry DOI: 10.7270/Q2ZP48X4
More data for this
Ligand-Target Pair