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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 540.6
BDBM218836

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

Found 2 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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM218836
PNG
(BIQD-substituted compound, S5)
Show SMILES CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C28H36N4O7/c1-20(33)31(38)18-6-2-4-16-29-24(34)14-15-25(35)32(39)19-7-3-5-17-30-27(36)22-12-8-10-21-11-9-13-23(26(21)22)28(30)37/h8-13,38-39H,2-7,14-19H2,1H3,(H,29,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.14E+5n/an/an/an/an/an/a



The University of Sydney



Assay Description
A FLUOR DE LYS fluorometric activity assay kit (HDAC source: HeLa cell nuclear extract) and a FLUOR DE LYS HDAC1 fluorometric drug discovery assay ki...


Chembiochem 18: 368-373 (2017)


Article DOI: 10.1002/cbic.201600636
BindingDB Entry DOI: 10.7270/Q2RV0MH7
More data for this
Ligand-Target Pair
Lipoxygenase


(Solanum tuberosum (potato))
BDBM218836
PNG
(BIQD-substituted compound, S5)
Show SMILES CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C28H36N4O7/c1-20(33)31(38)18-6-2-4-16-29-24(34)14-15-25(35)32(39)19-7-3-5-17-30-27(36)22-12-8-10-21-11-9-13-23(26(21)22)28(30)37/h8-13,38-39H,2-7,14-19H2,1H3,(H,29,34)
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.34E+6n/an/an/an/an/an/a



The University of Sydney



Assay Description
A colorimetric 5-LO assay kit (Lipoxygenase Inhibitor Screening Assay Kit) and potato 5-LO isolate were purchased from Cayman Chemicals (Ann Arbor, M...


Chembiochem 18: 368-373 (2017)


Article DOI: 10.1002/cbic.201600636
BindingDB Entry DOI: 10.7270/Q2RV0MH7
More data for this
Ligand-Target Pair