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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 490.5
BDBM323624

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM323624
PNG
(US10188653, Example 13 | US9789110, 13)
Show SMILES CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)NCc1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C27H30N4O5/c1-3-35-23-8-4-5-9-24(23)36-22-7-6-12-31(17-22)27-29-15-21(16-30-27)25(32)28-14-20-11-10-19(26(33)34)13-18(20)2/h4-5,8-11,13,15-16,22H,3,6-7,12,14,17H2,1-2H3,(H,28,32)(H,33,34)/t22-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45.2n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 14 o...


US Patent US9789110 (2017)


BindingDB Entry DOI: 10.7270/Q20G3N81
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM323624
PNG
(US10188653, Example 13 | US9789110, 13)
Show SMILES CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)NCc1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C27H30N4O5/c1-3-35-23-8-4-5-9-24(23)36-22-7-6-12-31(17-22)27-29-15-21(16-30-27)25(32)28-14-20-11-10-19(26(33)34)13-18(20)2/h4-5,8-11,13,15-16,22H,3,6-7,12,14,17H2,1-2H3,(H,28,32)(H,33,34)/t22-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45.2n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 14 o...


US Patent US10188653 (2019)


BindingDB Entry DOI: 10.7270/Q28G8NS4
More data for this
Ligand-Target Pair