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Compile Data Set for Download or QSAR

Found 5 hits with Last Name = 'de mercado' and Initial = 'j'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50113463
PNG
(CHEMBL537586)
Show SMILES CC(C)N(C)C(=O)n1cnc(n1)S(=O)(=O)C1CC2CCC1C2
Show InChI InChI=1S/C14H22N4O3S/c1-9(2)17(3)14(19)18-8-15-13(16-18)22(20,21)12-7-10-4-5-11(12)6-10/h8-12H,4-7H2,1-3H3
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MMDB

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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin)


J Med Chem 58: 6448-55 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00434
BindingDB Entry DOI: 10.7270/Q2N018BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))
BDBM50138759
PNG
(5-Methylsulfanyl-3-(4-trifluoromethoxy-phenyl)-[1,...)
Show SMILES CSc1nc(nn1C(=O)N(C)C)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C13H13F3N4O2S/c1-19(2)12(21)20-11(23-3)17-10(18-20)8-4-6-9(7-5-8)22-13(14,15)16/h4-7H,1-3H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HSL (unknown origin)


J Med Chem 58: 6448-55 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00434
BindingDB Entry DOI: 10.7270/Q2N018BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50138759
PNG
(5-Methylsulfanyl-3-(4-trifluoromethoxy-phenyl)-[1,...)
Show SMILES CSc1nc(nn1C(=O)N(C)C)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C13H13F3N4O2S/c1-19(2)12(21)20-11(23-3)17-10(18-20)8-4-6-9(7-5-8)22-13(14,15)16/h4-7H,1-3H3
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n/an/a 2.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human AChE


J Med Chem 58: 6448-55 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00434
BindingDB Entry DOI: 10.7270/Q2N018BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))
BDBM50138751
PNG
(5-Methylsulfanyl-3-(4-trifluoromethoxy-phenyl)-[1,...)
Show SMILES CSc1nc(nn1C(=O)N(C)c1ccccc1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O2S/c1-24(13-6-4-3-5-7-13)17(26)25-16(28-2)22-15(23-25)12-8-10-14(11-9-12)27-18(19,20)21/h3-11H,1-2H3
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n/an/a 2.50E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HSL (unknown origin)


J Med Chem 58: 6448-55 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00434
BindingDB Entry DOI: 10.7270/Q2N018BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50138751
PNG
(5-Methylsulfanyl-3-(4-trifluoromethoxy-phenyl)-[1,...)
Show SMILES CSc1nc(nn1C(=O)N(C)c1ccccc1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O2S/c1-24(13-6-4-3-5-7-13)17(26)25-16(28-2)22-15(23-25)12-8-10-14(11-9-12)27-18(19,20)21/h3-11H,1-2H3
PDB
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n/an/a>5.00E+7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human AChE


J Med Chem 58: 6448-55 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00434
BindingDB Entry DOI: 10.7270/Q2N018BP
More data for this
Ligand-Target Pair