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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 630.7
BDBM50232664

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
Cholinesterase


(Equus caballus (Horse))
BDBM50232664
PNG
(CHEMBL4076211)
Show SMILES Fc1ccc(CNC(=O)CC2N(C(=Nc3ccccc23)N2CCN(CCN3CCCC3)CC2)c2ccc(cc2)-c2ccccc2)cc1 |c:12|
Show InChI InChI=1S/C39H43FN6O/c40-33-16-12-30(13-17-33)29-41-38(47)28-37-35-10-4-5-11-36(35)42-39(45-26-24-44(25-27-45)23-22-43-20-6-7-21-43)46(37)34-18-14-32(15-19-34)31-8-2-1-3-9-31/h1-5,8-19,37H,6-7,20-29H2,(H,41,47)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.47E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 m...


Bioorg Med Chem Lett 27: 1179-1185 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.068
BindingDB Entry DOI: 10.7270/Q2P271CH
More data for this
Ligand-Target Pair
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))
BDBM50232664
PNG
(CHEMBL4076211)
Show SMILES Fc1ccc(CNC(=O)CC2N(C(=Nc3ccccc23)N2CCN(CCN3CCCC3)CC2)c2ccc(cc2)-c2ccccc2)cc1 |c:12|
Show InChI InChI=1S/C39H43FN6O/c40-33-16-12-30(13-17-33)29-41-38(47)28-37-35-10-4-5-11-36(35)42-39(45-26-24-44(25-27-45)23-22-43-20-6-7-21-43)46(37)34-18-14-32(15-19-34)31-8-2-1-3-9-31/h1-5,8-19,37H,6-7,20-29H2,(H,41,47)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 ...


Bioorg Med Chem 25: 4656-4664 (2017)


Article DOI: 10.1016/j.bmc.2017.07.010
BindingDB Entry DOI: 10.7270/Q2W95CNR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50232664
PNG
(CHEMBL4076211)
Show SMILES Fc1ccc(CNC(=O)CC2N(C(=Nc3ccccc23)N2CCN(CCN3CCCC3)CC2)c2ccc(cc2)-c2ccccc2)cc1 |c:12|
Show InChI InChI=1S/C39H43FN6O/c40-33-16-12-30(13-17-33)29-41-38(47)28-37-35-10-4-5-11-36(35)42-39(45-26-24-44(25-27-45)23-22-43-20-6-7-21-43)46(37)34-18-14-32(15-19-34)31-8-2-1-3-9-31/h1-5,8-19,37H,6-7,20-29H2,(H,41,47)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mi...


Bioorg Med Chem Lett 27: 1179-1185 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.068
BindingDB Entry DOI: 10.7270/Q2P271CH
More data for this
Ligand-Target Pair