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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 413.5
BDBM50446514

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

Found 7 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))
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Mus musculus)
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ACC2


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a 193n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair
Acetyl-Coenzyme A carboxylase


(Mus musculus)
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a 427n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ACC1


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
UniProtKB/SwissProt

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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 56: 10132-41 (2013)


Article DOI: 10.1021/jm401601s
BindingDB Entry DOI: 10.7270/Q2WW7K5K
More data for this
Ligand-Target Pair