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BDBM113719 US8637507, C-3

SMILES: CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1

InChI Key: InChIKey=AQCJSILNHNZZTF-UHFFFAOYNA-N

Data: 4 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 113719   
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
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 131n/an/an/an/an/a25



Merck Sharp & Dohme Corp

US Patent


Assay Description
The in vitro assay to identify DGAT1 inhibitors uses human DGAT1 enzyme expressed in Sf9 insect cells prepared as microsomes. The reaction was initia...


US Patent US8637507 (2014)


BindingDB Entry DOI: 10.7270/Q2697276
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
BindingDB Entry DOI: 10.7270/Q2KS6T3C
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting an...


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
BindingDB Entry DOI: 10.7270/Q2KS6T3C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM113719
PNG
(US8637507, C-3)
Show SMILES CCC1CN(C(=O)Nc2ccccc2)c2ccc(cc2O1)-c1ccc(OCC(C)(C)C(O)=O)nc1
Show InChI InChI=1/C27H29N3O5/c1-4-21-16-30(26(33)29-20-8-6-5-7-9-20)22-12-10-18(14-23(22)35-21)19-11-13-24(28-15-19)34-17-27(2,3)25(31)32/h5-15,21H,4,16-17H2,1-3H3,(H,29,33)(H,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 544-9 (2014)


Article DOI: 10.1021/ml400527n
BindingDB Entry DOI: 10.7270/Q2KS6T3C
More data for this
Ligand-Target Pair