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BDBM50332559 CHEMBL1630518::N-(3-(5-(3-(2-cyclopropylethoxy)benzyl)-1,3-dioxan-2-yl)propyl)acetamide

SMILES: CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1

InChI Key: InChIKey=GHUVAPYJQXSCJI-UHFFFAOYSA-N

Data: 3 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50332559   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50332559
PNG
(CHEMBL1630518 | N-(3-(5-(3-(2-cyclopropylethoxy)be...)
Show SMILES CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1 |(27.94,3.91,;26.61,3.14,;26.61,1.6,;25.28,3.91,;23.94,3.14,;22.61,3.91,;21.27,3.14,;19.94,3.91,;18.61,3.14,;17.28,3.9,;17.28,5.45,;15.94,6.21,;14.61,5.44,;13.27,6.2,;11.94,5.43,;11.94,3.88,;13.28,3.11,;13.28,1.57,;11.94,.8,;11.94,-.74,;10.61,-1.51,;9.07,-1.51,;9.84,-2.84,;14.61,3.89,;18.6,6.22,;19.94,5.45,)|
Show InChI InChI=1S/C21H31NO4/c1-16(23)22-10-3-6-21-25-14-19(15-26-21)12-18-4-2-5-20(13-18)24-11-9-17-7-8-17/h2,4-5,13,17,19,21H,3,6-12,14-15H2,1H3,(H,22,23)
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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged rat recombinant ACC1 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
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50332559
PNG
(CHEMBL1630518 | N-(3-(5-(3-(2-cyclopropylethoxy)be...)
Show SMILES CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1 |(27.94,3.91,;26.61,3.14,;26.61,1.6,;25.28,3.91,;23.94,3.14,;22.61,3.91,;21.27,3.14,;19.94,3.91,;18.61,3.14,;17.28,3.9,;17.28,5.45,;15.94,6.21,;14.61,5.44,;13.27,6.2,;11.94,5.43,;11.94,3.88,;13.28,3.11,;13.28,1.57,;11.94,.8,;11.94,-.74,;10.61,-1.51,;9.07,-1.51,;9.84,-2.84,;14.61,3.89,;18.6,6.22,;19.94,5.45,)|
Show InChI InChI=1S/C21H31NO4/c1-16(23)22-10-3-6-21-25-14-19(15-26-21)12-18-4-2-5-20(13-18)24-11-9-17-7-8-17/h2,4-5,13,17,19,21H,3,6-12,14-15H2,1H3,(H,22,23)
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n/an/a 2.65E+3n/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
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50332559
PNG
(CHEMBL1630518 | N-(3-(5-(3-(2-cyclopropylethoxy)be...)
Show SMILES CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1 |(27.94,3.91,;26.61,3.14,;26.61,1.6,;25.28,3.91,;23.94,3.14,;22.61,3.91,;21.27,3.14,;19.94,3.91,;18.61,3.14,;17.28,3.9,;17.28,5.45,;15.94,6.21,;14.61,5.44,;13.27,6.2,;11.94,5.43,;11.94,3.88,;13.28,3.11,;13.28,1.57,;11.94,.8,;11.94,-.74,;10.61,-1.51,;9.07,-1.51,;9.84,-2.84,;14.61,3.89,;18.6,6.22,;19.94,5.45,)|
Show InChI InChI=1S/C21H31NO4/c1-16(23)22-10-3-6-21-25-14-19(15-26-21)12-18-4-2-5-20(13-18)24-11-9-17-7-8-17/h2,4-5,13,17,19,21H,3,6-12,14-15H2,1H3,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC1 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