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BDBM50437387 CHEMBL2408472

SMILES: OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1

InChI Key: InChIKey=KVRWWXLCOPSRCA-AKAXFMLLSA-N

Data: 3 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 3 hits for monomerid = 50437387   
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


(Mus musculus (mouse))
BDBM50437387
PNG
(CHEMBL2408472)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,3.2,(20.49,-23.1,;21.26,-21.77,;22.8,-21.77,;20.49,-20.43,;21.26,-19.09,;20.49,-17.75,;18.95,-17.77,;18.18,-19.1,;18.95,-20.42,;18.18,-16.44,;16.64,-16.44,;15.86,-15.11,;14.32,-15.11,;13.56,-16.45,;14.33,-17.78,;15.87,-17.78,;12.03,-16.45,;11.25,-15.11,;9.71,-15.11,;8.95,-16.44,;9.72,-17.78,;11.26,-17.78,;7.41,-16.44,;6.5,-15.2,;5.04,-15.67,;3.71,-14.89,;2.38,-15.67,;1.04,-14.91,;2.38,-17.21,;1.05,-17.98,;3.71,-17.97,;5.04,-17.21,;6.5,-17.69,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16+
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Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437387
PNG
(CHEMBL2408472)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,3.2,(20.49,-23.1,;21.26,-21.77,;22.8,-21.77,;20.49,-20.43,;21.26,-19.09,;20.49,-17.75,;18.95,-17.77,;18.18,-19.1,;18.95,-20.42,;18.18,-16.44,;16.64,-16.44,;15.86,-15.11,;14.32,-15.11,;13.56,-16.45,;14.33,-17.78,;15.87,-17.78,;12.03,-16.45,;11.25,-15.11,;9.71,-15.11,;8.95,-16.44,;9.72,-17.78,;11.26,-17.78,;7.41,-16.44,;6.5,-15.2,;5.04,-15.67,;3.71,-14.89,;2.38,-15.67,;1.04,-14.91,;2.38,-17.21,;1.05,-17.98,;3.71,-17.97,;5.04,-17.21,;6.5,-17.69,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16+
PDB

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437387
PNG
(CHEMBL2408472)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,3.2,(20.49,-23.1,;21.26,-21.77,;22.8,-21.77,;20.49,-20.43,;21.26,-19.09,;20.49,-17.75,;18.95,-17.77,;18.18,-19.1,;18.95,-20.42,;18.18,-16.44,;16.64,-16.44,;15.86,-15.11,;14.32,-15.11,;13.56,-16.45,;14.33,-17.78,;15.87,-17.78,;12.03,-16.45,;11.25,-15.11,;9.71,-15.11,;8.95,-16.44,;9.72,-17.78,;11.26,-17.78,;7.41,-16.44,;6.5,-15.2,;5.04,-15.67,;3.71,-14.89,;2.38,-15.67,;1.04,-14.91,;2.38,-17.21,;1.05,-17.98,;3.71,-17.97,;5.04,-17.21,;6.5,-17.69,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair