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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 337.4
BDBM50189627
Wt: 367.3
BDBM50198333
Wt: 423.5
BDBM50198339
Wt: 415.4
BDBM50198340

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

Found 8 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 (ACC2)


(Homo sapiens (Human))
BDBM50189627
PNG
(CHEMBL212460 | N-{3-[4-(4-isopropoxyphenoxy)phenyl...)
Show SMILES CC(C)Oc1ccc(Oc2ccc(cc2)C#CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C21H23NO3/c1-15(2)24-19-11-13-21(14-12-19)25-20-9-7-18(8-10-20)6-5-16(3)22-17(4)23/h7-16H,1-4H3,(H,22,23)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system


J Med Chem 49: 3770-3 (2006)


Article DOI: 10.1021/jm060484v
BindingDB Entry DOI: 10.7270/Q2M61M20
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50189627
PNG
(CHEMBL212460 | N-{3-[4-(4-isopropoxyphenoxy)phenyl...)
Show SMILES CC(C)Oc1ccc(Oc2ccc(cc2)C#CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C21H23NO3/c1-15(2)24-19-11-13-21(14-12-19)25-20-9-7-18(8-10-20)6-5-16(3)22-17(4)23/h7-16H,1-4H3,(H,22,23)
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n/an/a 11n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50198340
PNG
(CHEMBL3965346)
Show SMILES C[C@H](NC(C)=O)c1nc(no1)-c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C24H21N3O4/c1-16(25-17(2)28)24-26-23(27-31-24)18-8-10-20(11-9-18)30-22-14-12-21(13-15-22)29-19-6-4-3-5-7-19/h3-16H,1-2H3,(H,25,28)/t16-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50189627
PNG
(CHEMBL212460 | N-{3-[4-(4-isopropoxyphenoxy)phenyl...)
Show SMILES CC(C)Oc1ccc(Oc2ccc(cc2)C#CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C21H23NO3/c1-15(2)24-19-11-13-21(14-12-19)25-20-9-7-18(8-10-20)6-5-16(3)22-17(4)23/h7-16H,1-4H3,(H,22,23)
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n/an/a 29n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 expressed in HEK293 cells


J Med Chem 49: 3770-3 (2006)


Article DOI: 10.1021/jm060484v
BindingDB Entry DOI: 10.7270/Q2M61M20
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50198339
PNG
(CHEMBL3892532)
Show SMILES CCCCCCOc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C24H29N3O4/c1-4-5-6-7-16-29-20-12-14-22(15-13-20)30-21-10-8-19(9-11-21)23-26-24(31-27-23)17(2)25-18(3)28/h8-15,17H,4-7,16H2,1-3H3,(H,25,28)
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n/an/a 260n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50198333
PNG
(CHEMBL3920527)
Show SMILES CCOc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C20H21N3O4/c1-4-25-16-9-11-18(12-10-16)26-17-7-5-15(6-8-17)19-22-20(27-23-19)13(2)21-14(3)24/h5-13H,4H2,1-3H3,(H,21,24)
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n/an/a 420n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant C-terminal His-tagged human ACC2 expressed in baculovirus infected sf9 cells using acetyl-CoA as substrate afte...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50198333
PNG
(CHEMBL3920527)
Show SMILES CCOc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C20H21N3O4/c1-4-25-16-9-11-18(12-10-16)26-17-7-5-15(6-8-17)19-22-20(27-23-19)13(2)21-14(3)24/h5-13H,4H2,1-3H3,(H,21,24)
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PC cid
PC sid
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PubMed
n/an/an/an/a 370n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-tagged human PPARdelta ligand binding domain chimeric receptor expressed in HEK293 cells after 24 hrs by luciferase reporter...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50198333
PNG
(CHEMBL3920527)
Show SMILES CCOc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C20H21N3O4/c1-4-25-16-9-11-18(12-10-16)26-17-7-5-15(6-8-17)19-22-20(27-23-19)13(2)21-14(3)24/h5-13H,4H2,1-3H3,(H,21,24)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 330n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-tagged human PPARalpha ligand binding domain chimeric receptor expressed in HEK293 cells after 24 hrs by luciferase reporter...


Bioorg Med Chem 24: 5258-5269 (2016)


Article DOI: 10.1016/j.bmc.2016.08.045
BindingDB Entry DOI: 10.7270/Q2S46TXF
More data for this
Ligand-Target Pair