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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 302.3
BDBM50195035
Wt: 286.3
BDBM50195025
Wt: 307.3
BDBM131610
Wt: 291.3
BDBM131037
Wt: 293.3
BDBM131171
Wt: 296.3
BDBM131173
Wt: 281.3
BDBM131174
Wt: 307.3
BDBM131642
Wt: 305.4
BDBM131056
Wt: 307.3
BDBM131650
Wt: 307.3
BDBM131065
Wt: 284.3
BDBM131192
Wt: 307.3
BDBM131097
Wt: 305.3
BDBM131112
Wt: 305.4
BDBM131113
Displayed 1 to 15 (of 3109 total )  |  Next  |  Last  >>

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

Found 17 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))
BDBM131610
PNG
(US8835472, 14.19)
Show SMILES CCOc1ccc(cc1)C#Cc1ccc(cc1)[C@H](C)NC(C)=O
Show InChI InChI=1S/C20H21NO2/c1-4-23-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)15(2)21-16(3)22/h7-15H,4H2,1-3H3,(H,21,22)/t15-/m0/s1
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n/an/a 190n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131112
PNG
(US8835472, 2.45)
Show SMILES CC(NC(C)=O)c1ccc(cc1)C#Cc1ccc2OCCc2c1
Show InChI InChI=1S/C20H19NO2/c1-14(21-15(2)22)18-8-5-16(6-9-18)3-4-17-7-10-20-19(13-17)11-12-23-20/h5-10,13-14H,11-12H2,1-2H3,(H,21,22)
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n/an/a 250n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131097
PNG
(US8835472, 2.30)
Show SMILES COc1ccc(cc1)C#Cc1ccc(CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C20H21NO2/c1-15(21-16(2)22)14-19-8-6-17(7-9-19)4-5-18-10-12-20(23-3)13-11-18/h6-13,15H,14H2,1-3H3,(H,21,22)
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n/an/a 330n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131056
PNG
(US8835472, 1.21)
Show SMILES CCc1ccc(cc1)C#Cc1ccc(CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C21H23NO/c1-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)15-16(2)22-17(3)23/h5-8,11-14,16H,4,15H2,1-3H3,(H,22,23)
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n/an/a 400n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131642
PNG
(US8835472, 14.51)
Show SMILES CCOc1ccc(cc1)C#Cc1ccc(cc1)C(C)NC(C)=O
Show InChI InChI=1S/C20H21NO2/c1-4-23-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)15(2)21-16(3)22/h7-15H,4H2,1-3H3,(H,21,22)
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n/an/a 400n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131113
PNG
(US8835472, 2.46)
Show SMILES CCCc1ccc(cc1)C#Cc1ccc(cc1)C(C)NC(C)=O
Show InChI InChI=1S/C21H23NO/c1-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)16(2)22-17(3)23/h6-9,12-16H,4-5H2,1-3H3,(H,22,23)
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n/an/a 410n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131650
PNG
(US8835472, 16.3)
Show SMILES CCOc1ccc(cc1)C#Cc1ccc(CCNC(C)=O)cc1
Show InChI InChI=1S/C20H21NO2/c1-3-23-20-12-10-18(11-13-20)5-4-17-6-8-19(9-7-17)14-15-21-16(2)22/h6-13H,3,14-15H2,1-2H3,(H,21,22)
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n/an/a 430n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131037
PNG
(US8835472, 1.2)
Show SMILES CC(Cc1ccc(cc1)C#Cc1ccc(C)cc1)NC(C)=O
Show InChI InChI=1S/C20H21NO/c1-15-4-6-18(7-5-15)8-9-19-10-12-20(13-11-19)14-16(2)21-17(3)22/h4-7,10-13,16H,14H2,1-3H3,(H,21,22)
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n/an/a 810n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131171
PNG
(US8835472, 2.104)
Show SMILES COc1ccc(cc1)C#Cc1ccc(cc1)C(C)NC(C)=O
Show InChI InChI=1S/C19H19NO2/c1-14(20-15(2)21)18-10-6-16(7-11-18)4-5-17-8-12-19(22-3)13-9-17/h6-14H,1-3H3,(H,20,21)
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n/an/a 1.50E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50195035
PNG
(CHEMBL222616 | N-(4-(2-(4-hydroxyphenoxy)thiazol-5...)
Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccc(O)cc2)s1
Show InChI InChI=1S/C15H14N2O3S/c1-10(17-11(2)18)3-8-14-9-16-15(21-14)20-13-6-4-12(19)5-7-13/h4-7,9-10,19H,1-2H3,(H,17,18)
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PubMed
n/an/a 1.70E+3n/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
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50195025
PNG
(CHEMBL373580 | N-(4-(2-phenoxythiazol-5-yl)but-3-y...)
Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccccc2)s1
Show InChI InChI=1S/C15H14N2O2S/c1-11(17-12(2)18)8-9-14-10-16-15(20-14)19-13-6-4-3-5-7-13/h3-7,10-11H,1-2H3,(H,17,18)
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n/an/a 1.96E+3n/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
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131065
PNG
(US8835472, 1.30)
Show SMILES COc1ccc(C#Cc2ccc(cc2)C(C)NC(C)=O)c(C)c1
Show InChI InChI=1S/C20H21NO2/c1-14-13-20(23-4)12-11-18(14)8-5-17-6-9-19(10-7-17)15(2)21-16(3)22/h6-7,9-13,15H,1-4H3,(H,21,22)
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n/an/a 2.10E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131192
PNG
(US8835472, 3.16)
Show SMILES CC(Cc1ccc(cc1)C#Cc1nccs1)NC(C)=O
Show InChI InChI=1S/C16H16N2OS/c1-12(18-13(2)19)11-15-5-3-14(4-6-15)7-8-16-17-9-10-20-16/h3-6,9-10,12H,11H2,1-2H3,(H,18,19)
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n/an/a 4.70E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131174
PNG
(US8835472, 2.107)
Show SMILES CC(Cc1ccc(cc1)C#Cc1cnn(C)c1)NC(C)=O
Show InChI InChI=1S/C17H19N3O/c1-13(19-14(2)21)10-16-7-4-15(5-8-16)6-9-17-11-18-20(3)12-17/h4-5,7-8,11-13H,10H2,1-3H3,(H,19,21)
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n/an/a 4.90E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM131173
PNG
(US8835472, 2.106)
Show SMILES CC(Cc1ccc(cc1)C#Cc1c(C)noc1C)NC(C)=O
Show InChI InChI=1S/C18H20N2O2/c1-12(19-15(4)21)11-17-7-5-16(6-8-17)9-10-18-13(2)20-22-14(18)3/h5-8,12H,11H2,1-4H3,(H,19,21)
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n/an/a 8.20E+3n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...


US Patent US8835472 (2014)


BindingDB Entry DOI: 10.7270/Q25T3J6W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50195025
PNG
(CHEMBL373580 | N-(4-(2-phenoxythiazol-5-yl)but-3-y...)
Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccccc2)s1
Show InChI InChI=1S/C15H14N2O2S/c1-11(17-12(2)18)8-9-14-10-16-15(20-14)19-13-6-4-3-5-7-13/h3-7,10-11H,1-2H3,(H,17,18)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1


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
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50195035
PNG
(CHEMBL222616 | N-(4-(2-(4-hydroxyphenoxy)thiazol-5...)
Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccc(O)cc2)s1
Show InChI InChI=1S/C15H14N2O3S/c1-10(17-11(2)18)3-8-14-9-16-15(21-14)20-13-6-4-12(19)5-7-13/h4-7,9-10,19H,1-2H3,(H,17,18)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1


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