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PDB code 3FF6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 9 hits Enzyme Inhibition Constant Data   
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)

  (757/758 > 99%)
(Homo sapiens (Human))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 34n/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
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)

  (757/758 > 99%)
(Homo sapiens (Human))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2


Bioorg Med Chem Lett 16: 6078-81 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.100
BindingDB Entry DOI: 10.7270/Q2RJ4J4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)

  (757/758 > 99%)
(Homo sapiens (Human))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 38n/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
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)


(Rattus norvegicus (Rat))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 55n/an/an/an/an/an/a



Torrent Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat acetyl-CoA carboxylase 2


Bioorg Med Chem Lett 19: 949-53 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.099
BindingDB Entry DOI: 10.7270/Q25T3KB3
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Rattus norvegicus (Rat))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Taisho Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat ACC2


Bioorg Med Chem Lett 19: 6645-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.012
BindingDB Entry DOI: 10.7270/Q2ZP468S
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)

  (757/758 > 99%)
(Homo sapiens (Human))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against rat ACC2


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
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)

  (757/758 > 99%)
(Homo sapiens (Human))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay


J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)


(Rattus norvegicus (Rat))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)

  (757/758 > 99%)
(Homo sapiens (Human))
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 194n/an/an/an/an/an/a



Taisho Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2


Bioorg Med Chem Lett 19: 6645-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.012
BindingDB Entry DOI: 10.7270/Q2ZP468S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output