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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 426.5
BDBM50355924

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
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM50355924
PNG
(CHEMBL1910394)
Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2csc3ccccc23)C(=O)O1
Show InChI InChI=1S/C24H30N2O3S/c1-23(2)15-24(22(28)29-23)10-5-11-26(16-24)17-8-12-25(13-9-17)21(27)19-14-30-20-7-4-3-6-18(19)20/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
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Article
PubMed
n/an/a 880n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human ACC2


Bioorg Med Chem Lett 21: 6314-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))
BDBM50355924
PNG
(CHEMBL1910394)
Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2csc3ccccc23)C(=O)O1
Show InChI InChI=1S/C24H30N2O3S/c1-23(2)15-24(22(28)29-23)10-5-11-26(16-24)17-8-12-25(13-9-17)21(27)19-14-30-20-7-4-3-6-18(19)20/h3-4,6-7,14,17H,5,8-13,15-16H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human ACC1


Bioorg Med Chem Lett 21: 6314-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P
More data for this
Ligand-Target Pair