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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 327.4
BDBM50010952

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)
BDBM50010952
PNG
(2-(6-Hydroxy-1-pyridin-3-yl-hexyl)-3,5,6-trimethyl...)
Show SMILES Cc1c(C)c(O)c(C(=CCCCCO)c2cccnc2)c(C)c1O |w:8.8|
Show InChI InChI=1S/C20H25NO3/c1-13-14(2)20(24)18(15(3)19(13)23)17(9-5-4-6-11-22)16-8-7-10-21-12-16/h7-10,12,22-24H,4-6,11H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 100n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells


J Med Chem 34: 267-76 (1991)


BindingDB Entry DOI: 10.7270/Q2SN07X9
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)
BDBM50010952
PNG
(2-(6-Hydroxy-1-pyridin-3-yl-hexyl)-3,5,6-trimethyl...)
Show SMILES Cc1c(C)c(O)c(C(=CCCCCO)c2cccnc2)c(C)c1O |w:8.8|
Show InChI InChI=1S/C20H25NO3/c1-13-14(2)20(24)18(15(3)19(13)23)17(9-5-4-6-11-22)16-8-7-10-21-12-16/h7-10,12,22-24H,4-6,11H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 820n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Reduction of lipid peroxide formed in rat brain homogenates.


J Med Chem 34: 267-76 (1991)


BindingDB Entry DOI: 10.7270/Q2SN07X9
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))
BDBM50010952
PNG
(2-(6-Hydroxy-1-pyridin-3-yl-hexyl)-3,5,6-trimethyl...)
Show SMILES Cc1c(C)c(O)c(C(=CCCCCO)c2cccnc2)c(C)c1O |w:8.8|
Show InChI InChI=1S/C20H25NO3/c1-13-14(2)20(24)18(15(3)19(13)23)17(9-5-4-6-11-22)16-8-7-10-21-12-16/h7-10,12,22-24H,4-6,11H2,1-3H3
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 900n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with pla...


J Med Chem 34: 267-76 (1991)


BindingDB Entry DOI: 10.7270/Q2SN07X9
More data for this
Ligand-Target Pair