BindingDB logo
myBDB logout

BDBM50437382 CHEMBL2408624

SMILES: CS(=O)(=O)c1ccc2nc([nH]c2c1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1

InChI Key: InChIKey=BKAFEPXXRGNENW-RHNCMZPLSA-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 = 50437382   
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))
BDBM50437382
PNG
(CHEMBL2408624)
Show SMILES CS(=O)(=O)c1ccc2nc([nH]c2c1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1 |r,wU:24.26,27.33,(23.63,-29.94,;23.63,-31.48,;22.85,-32.81,;22.09,-31.47,;24.97,-32.25,;24.97,-33.79,;26.3,-34.55,;27.63,-33.79,;29.09,-34.27,;30,-33.02,;29.09,-31.77,;27.63,-32.25,;26.3,-31.47,;31.54,-33.02,;32.3,-31.69,;33.84,-31.68,;34.62,-33.02,;33.84,-34.36,;32.31,-34.36,;36.15,-33.02,;36.91,-31.69,;38.45,-31.68,;39.23,-33.02,;40.77,-33.02,;41.54,-34.35,;43.08,-34.33,;43.85,-35.67,;43.08,-37,;41.54,-37,;40.77,-35.67,;43.85,-38.34,;43.08,-39.68,;45.39,-38.35,;38.46,-34.36,;36.92,-34.36,)|
Show InChI InChI=1S/C25H24N4O5S/c1-35(32,33)19-8-10-21-22(12-19)29-24(28-21)17-4-9-20(26-14-17)16-5-11-23(27-13-16)34-18-6-2-15(3-7-18)25(30)31/h4-5,8-15,18H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)/t15-,18+
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 358n/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))
BDBM50437382
PNG
(CHEMBL2408624)
Show SMILES CS(=O)(=O)c1ccc2nc([nH]c2c1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1 |r,wU:24.26,27.33,(23.63,-29.94,;23.63,-31.48,;22.85,-32.81,;22.09,-31.47,;24.97,-32.25,;24.97,-33.79,;26.3,-34.55,;27.63,-33.79,;29.09,-34.27,;30,-33.02,;29.09,-31.77,;27.63,-32.25,;26.3,-31.47,;31.54,-33.02,;32.3,-31.69,;33.84,-31.68,;34.62,-33.02,;33.84,-34.36,;32.31,-34.36,;36.15,-33.02,;36.91,-31.69,;38.45,-31.68,;39.23,-33.02,;40.77,-33.02,;41.54,-34.35,;43.08,-34.33,;43.85,-35.67,;43.08,-37,;41.54,-37,;40.77,-35.67,;43.85,-38.34,;43.08,-39.68,;45.39,-38.35,;38.46,-34.36,;36.92,-34.36,)|
Show InChI InChI=1S/C25H24N4O5S/c1-35(32,33)19-8-10-21-22(12-19)29-24(28-21)17-4-9-20(26-14-17)16-5-11-23(27-13-16)34-18-6-2-15(3-7-18)25(30)31/h4-5,8-15,18H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)/t15-,18+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 101n/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
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437382
PNG
(CHEMBL2408624)
Show SMILES CS(=O)(=O)c1ccc2nc([nH]c2c1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1 |r,wU:24.26,27.33,(23.63,-29.94,;23.63,-31.48,;22.85,-32.81,;22.09,-31.47,;24.97,-32.25,;24.97,-33.79,;26.3,-34.55,;27.63,-33.79,;29.09,-34.27,;30,-33.02,;29.09,-31.77,;27.63,-32.25,;26.3,-31.47,;31.54,-33.02,;32.3,-31.69,;33.84,-31.68,;34.62,-33.02,;33.84,-34.36,;32.31,-34.36,;36.15,-33.02,;36.91,-31.69,;38.45,-31.68,;39.23,-33.02,;40.77,-33.02,;41.54,-34.35,;43.08,-34.33,;43.85,-35.67,;43.08,-37,;41.54,-37,;40.77,-35.67,;43.85,-38.34,;43.08,-39.68,;45.39,-38.35,;38.46,-34.36,;36.92,-34.36,)|
Show InChI InChI=1S/C25H24N4O5S/c1-35(32,33)19-8-10-21-22(12-19)29-24(28-21)17-4-9-20(26-14-17)16-5-11-23(27-13-16)34-18-6-2-15(3-7-18)25(30)31/h4-5,8-15,18H,2-3,6-7H2,1H3,(H,28,29)(H,30,31)/t15-,18+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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