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BDBM50529222 CHEMBL4528475

SMILES: CC(NC(N)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1

InChI Key: InChIKey=LFGMRAFNOXGCKM-UHFFFAOYSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50529222   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetyl-Coenzyme A carboxylase


(Mus musculus)
BDBM50529222
PNG
(CHEMBL4528475)
Show SMILES CC(NC(N)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
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PC sid
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n/an/a 3.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of mouse His-tagged ACC1 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins followed by subst...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126749
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50529222
PNG
(CHEMBL4528475)
Show SMILES CC(NC(N)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
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PC sid
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n/an/a 6.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction in [14C]acetate uptake preincubated for 60 mins followed by [14C]acetate addition and ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126749
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Homo sapiens (Human))
BDBM50529222
PNG
(CHEMBL4528475)
Show SMILES CC(NC(N)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
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n/an/a 140n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged ACC2 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins follo...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126749
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50529222
PNG
(CHEMBL4528475)
Show SMILES CC(NC(N)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged ACC1 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins follo...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126749
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Mus musculus)
BDBM50529222
PNG
(CHEMBL4528475)
Show SMILES CC(NC(N)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of mouse His-tagged ACC2 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins followed by subst...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126749
More data for this
Ligand-Target Pair