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5 similar compounds to monomer 50117142

Compile data set for download or QSAR
Wt: 524.4
BDBM50117141
Wt: 475.9
BDBM50117143
Wt: 538.6
BDBM50117149
Wt: 512.5
BDBM50117153
Wt: 379.4
BDBM50197803

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50117141,50117143,50117149,50117153,50197803   
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
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117143
PNG
(CHEMBL3613120)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C23H14ClN5OS2/c24-15-5-1-14(2-6-15)22-28-16(11-31-22)12-32-23-19(10-26)20(18(9-25)21(27)29-23)13-3-7-17(30)8-4-13/h1-8,11,30H,12H2,(H2,27,29)
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1.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50117141
PNG
(CHEMBL3613122)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2nc(sc2Cl)-c2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C24H15Cl2N5OS2/c1-32-16-8-4-13(5-9-16)20-17(10-27)22(29)31-24(18(20)11-28)33-12-19-21(26)34-23(30-19)14-2-6-15(25)7-3-14/h2-9H,12H2,1H3,(H2,29,31)
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88n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay


Eur J Med Chem 101: 681-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.023
BindingDB Entry DOI: 10.7270/Q2FX7C8R
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50117153
PNG
(CHEMBL3613348)
Show SMILES OC(=O)[C@]12CC3CC(C1)[C@H](Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc4ccccc4c1)C(C3)C2
Show InChI InChI=1S/C31H32N2O5/c34-28(32-11-12-33-29(35)23-6-5-20-3-1-2-4-22(20)15-23)21-7-9-26(10-8-21)38-27-24-13-19-14-25(27)18-31(16-19,17-24)30(36)37/h1-10,15,19,24-25,27H,11-14,16-18H2,(H,32,34)(H,33,35)(H,36,37)/t19?,24?,25?,27-,31+
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n/an/a 19n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and lumino...


Eur J Med Chem 101: 716-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.043
BindingDB Entry DOI: 10.7270/Q2B859WR
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50117149
PNG
(CHEMBL3613349)
Show SMILES OC(=O)[C@@]12CC3CC(C1)[C@H](Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)-c1ccccc1)C(C3)C2
Show InChI InChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39)/t21?,26?,27?,29-,33-
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n/an/a 5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid sc...


Eur J Med Chem 101: 716-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.043
BindingDB Entry DOI: 10.7270/Q2B859WR
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50117153
PNG
(CHEMBL3613348)
Show SMILES OC(=O)[C@]12CC3CC(C1)[C@H](Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc4ccccc4c1)C(C3)C2
Show InChI InChI=1S/C31H32N2O5/c34-28(32-11-12-33-29(35)23-6-5-20-3-1-2-4-22(20)15-23)21-7-9-26(10-8-21)38-27-24-13-19-14-25(27)18-31(16-19,17-24)30(36)37/h1-10,15,19,24-25,27H,11-14,16-18H2,(H,32,34)(H,33,35)(H,36,37)/t19?,24?,25?,27-,31+
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n/an/a 48n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid sc...


Eur J Med Chem 101: 716-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.043
BindingDB Entry DOI: 10.7270/Q2B859WR
More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens (Human))
BDBM50197803
PNG
(CHEMBL3905097)
Show SMILES CNS(=O)(=O)c1ccc(c(Nc2ncnc3[nH]ccc23)c1)-c1ccccc1
Show InChI InChI=1S/C19H17N5O2S/c1-20-27(25,26)14-7-8-15(13-5-3-2-4-6-13)17(11-14)24-19-16-9-10-21-18(16)22-12-23-19/h2-12,20H,1H3,(H2,21,22,23,24)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 59: 10629-10641 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01342
BindingDB Entry DOI: 10.7270/Q2V126RT
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50117149
PNG
(CHEMBL3613349)
Show SMILES OC(=O)[C@@]12CC3CC(C1)[C@H](Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)-c1ccccc1)C(C3)C2
Show InChI InChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39)/t21?,26?,27?,29-,33-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human DGAT2


Eur J Med Chem 101: 716-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.043
BindingDB Entry DOI: 10.7270/Q2B859WR
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50117149
PNG
(CHEMBL3613349)
Show SMILES OC(=O)[C@@]12CC3CC(C1)[C@H](Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)-c1ccccc1)C(C3)C2
Show InChI InChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39)/t21?,26?,27?,29-,33-
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n/an/a 5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and lumino...


Eur J Med Chem 101: 716-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.043
BindingDB Entry DOI: 10.7270/Q2B859WR
More data for this
Ligand-Target Pair