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BDBM50437380 CHEMBL2408626

SMILES: Cc1ccc2[nH]c(nc2n1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1

InChI Key: InChIKey=FSOJQUBDIICSFS-RHNCMZPLSA-N

Data: 3 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50437380   
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))
BDBM50437380
PNG
(CHEMBL2408626)
Show SMILES Cc1ccc2[nH]c(nc2n1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1 |r,wU:21.23,24.30,(.81,-39.8,;2.15,-40.56,;2.15,-42.1,;3.48,-42.86,;4.8,-42.1,;6.27,-42.58,;7.18,-41.33,;6.27,-40.09,;4.8,-40.56,;3.48,-39.78,;8.72,-41.33,;9.48,-40,;11.02,-40,;11.79,-41.34,;11.02,-42.67,;9.48,-42.67,;13.33,-41.34,;14.09,-40,;15.63,-40,;16.41,-41.33,;17.95,-41.33,;18.72,-42.66,;20.26,-42.64,;21.03,-43.98,;20.26,-45.32,;18.71,-45.31,;17.95,-43.99,;21.03,-46.66,;20.26,-47.99,;22.57,-46.66,;15.64,-42.67,;14.1,-42.67,)|
Show InChI InChI=1S/C24H23N5O3/c1-14-2-9-20-23(27-14)29-22(28-20)17-5-10-19(25-13-17)16-6-11-21(26-12-16)32-18-7-3-15(4-8-18)24(30)31/h2,5-6,9-13,15,18H,3-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/t15-,18+
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PubMed
n/an/a 62n/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))
BDBM50437380
PNG
(CHEMBL2408626)
Show SMILES Cc1ccc2[nH]c(nc2n1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1 |r,wU:21.23,24.30,(.81,-39.8,;2.15,-40.56,;2.15,-42.1,;3.48,-42.86,;4.8,-42.1,;6.27,-42.58,;7.18,-41.33,;6.27,-40.09,;4.8,-40.56,;3.48,-39.78,;8.72,-41.33,;9.48,-40,;11.02,-40,;11.79,-41.34,;11.02,-42.67,;9.48,-42.67,;13.33,-41.34,;14.09,-40,;15.63,-40,;16.41,-41.33,;17.95,-41.33,;18.72,-42.66,;20.26,-42.64,;21.03,-43.98,;20.26,-45.32,;18.71,-45.31,;17.95,-43.99,;21.03,-46.66,;20.26,-47.99,;22.57,-46.66,;15.64,-42.67,;14.1,-42.67,)|
Show InChI InChI=1S/C24H23N5O3/c1-14-2-9-20-23(27-14)29-22(28-20)17-5-10-19(25-13-17)16-6-11-21(26-12-16)32-18-7-3-15(4-8-18)24(30)31/h2,5-6,9-13,15,18H,3-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/t15-,18+
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PC sid
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Article
PubMed
n/an/a 32n/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))
BDBM50437380
PNG
(CHEMBL2408626)
Show SMILES Cc1ccc2[nH]c(nc2n1)-c1ccc(nc1)-c1ccc(O[C@H]2CC[C@H](CC2)C(O)=O)nc1 |r,wU:21.23,24.30,(.81,-39.8,;2.15,-40.56,;2.15,-42.1,;3.48,-42.86,;4.8,-42.1,;6.27,-42.58,;7.18,-41.33,;6.27,-40.09,;4.8,-40.56,;3.48,-39.78,;8.72,-41.33,;9.48,-40,;11.02,-40,;11.79,-41.34,;11.02,-42.67,;9.48,-42.67,;13.33,-41.34,;14.09,-40,;15.63,-40,;16.41,-41.33,;17.95,-41.33,;18.72,-42.66,;20.26,-42.64,;21.03,-43.98,;20.26,-45.32,;18.71,-45.31,;17.95,-43.99,;21.03,-46.66,;20.26,-47.99,;22.57,-46.66,;15.64,-42.67,;14.1,-42.67,)|
Show InChI InChI=1S/C24H23N5O3/c1-14-2-9-20-23(27-14)29-22(28-20)17-5-10-19(25-13-17)16-6-11-21(26-12-16)32-18-7-3-15(4-8-18)24(30)31/h2,5-6,9-13,15,18H,3-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/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