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Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'morentin-gutierrez' and Initial = 'p'   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50265896
PNG
(CHEMBL4070359)
Show SMILES Cc1nn(-c2ccc(C)cn2)c2cc(ncc12)-c1ccc(cc1F)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19FN4O2/c1-12-3-6-22(26-10-12)28-21-9-20(25-11-18(21)13(2)27-28)15-5-4-14(7-19(15)24)16-8-17(16)23(29)30/h3-7,9-11,16-17H,8H2,1-2H3,(H,29,30)/t16-,17+/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Adenosine A2A receptor (unknown origin)


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50265895
PNG
(CHEMBL4097537)
Show SMILES COc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19N3O3/c1-29-22-17-10-9-16(12-20(17)26(25-22)21-4-2-3-11-24-21)14-5-7-15(8-6-14)18-13-19(18)23(27)28/h2-12,18-19H,13H2,1H3,(H,27,28)/t18-,19+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4D (unknown origin)


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28962
PNG
(cyclohexyl sulfone-based compound, 5 | {4-[(4-chlo...)
Show SMILES OC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:2.1,wD:5.8,(6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C19H19ClF2O3S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13,23H,7-10,12H2/t13-,19+
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n/an/an/an/a 4.70n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28964
PNG
(cyclohexyl sulfone-based compound, 7 | {4-[(4-chlo...)
Show SMILES NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:2.1,wD:5.8,(6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C19H20ClF2NO2S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13H,7-10,12,23H2/t13-,19+
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n/an/an/an/a 148n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28966
PNG
(cyclohexyl sulfone-based compound, 9 | {4-[(4-chlo...)
Show SMILES CNC(=O)OC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:6.5,wD:9.12,(10.8,5.68,;9.47,4.91,;8.13,5.68,;8.13,7.22,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C21H22ClF2NO4S/c1-25-20(26)29-13-14-8-10-21(11-9-14,18-12-16(23)4-7-19(18)24)30(27,28)17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,25,26)/t14-,21+
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n/an/an/an/a 0.510n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28968
PNG
(({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorophe...)
Show SMILES NC(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(9.47,4.91,;8.13,5.68,;8.13,7.22,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C20H21ClF2N2O3S/c21-14-1-4-16(5-2-14)29(27,28)20(17-11-15(22)3-6-18(17)23)9-7-13(8-10-20)12-25-19(24)26/h1-6,11,13H,7-10,12H2,(H3,24,25,26)/t13-,20+
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28970
PNG
([({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES CCNS(=O)(=O)NC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:8.7,wD:11.14,(12.14,4.91,;10.8,5.68,;9.47,4.91,;8.13,5.68,;7.05,6.77,;8.9,7.02,;6.8,4.91,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C21H25ClF2N2O4S2/c1-2-25-32(29,30)26-14-15-9-11-21(12-10-15,19-13-17(23)5-8-20(19)24)31(27,28)18-6-3-16(22)4-7-18/h3-8,13,15,25-26H,2,9-12,14H2,1H3/t15-,21+
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n/an/an/an/a 1.70n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28972
PNG
(2-{1-[(4-chlorobenzene)sulfonyl]-4-[(cyclopropanes...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)C2CC2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.9,7.02,;9.67,5.68,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C22H23ClF2O4S2/c23-16-1-4-19(5-2-16)31(28,29)22(20-13-17(24)3-8-21(20)25)11-9-15(10-12-22)14-30(26,27)18-6-7-18/h1-5,8,13,15,18H,6-7,9-12,14H2/t15-,22+
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n/an/an/an/a 1.40n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28974
PNG
(2-{4-[(benzenesulfonyl)methyl]-1-[(4-chlorobenzene...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.13,7.22,;9.47,7.99,;10.8,7.22,;10.8,5.68,;9.47,4.91,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C25H23ClF2O4S2/c26-19-6-9-22(10-7-19)34(31,32)25(23-16-20(27)8-11-24(23)28)14-12-18(13-15-25)17-33(29,30)21-4-2-1-3-5-21/h1-11,16,18H,12-15,17H2/t18-,25+
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n/an/an/an/a 8.80n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28976
PNG
(2-{1-[(4-chlorobenzene)sulfonyl]-4-{[(2-methoxyben...)
Show SMILES COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:12.12,wD:15.19,(10.8,2.6,;9.47,3.37,;9.47,4.91,;10.8,5.68,;10.8,7.22,;9.47,7.99,;8.13,7.22,;8.13,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C26H25ClF2O5S2/c1-34-24-4-2-3-5-25(24)35(30,31)17-18-12-14-26(15-13-18,22-16-20(28)8-11-23(22)29)36(32,33)21-9-6-19(27)7-10-21/h2-11,16,18H,12-15,17H2,1H3/t18-,26+
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n/an/an/an/a 0.510n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28978
PNG
(cyclohexyl sulfone-based compound, 22 | {4-[(4-chl...)
Show SMILES NS(=O)(=O)C[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(8.13,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C19H20ClF2NO4S2/c20-14-1-4-16(5-2-14)29(26,27)19(17-11-15(21)3-6-18(17)22)9-7-13(8-10-19)12-28(23,24)25/h1-6,11,13H,7-10,12H2,(H2,23,24,25)/t13-,19+
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n/an/an/an/a 4.20n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28980
PNG
(1-[({4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoro...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H](CS(=O)(=O)N2CCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.12,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;5.47,5.68,;6.8,4.91,;6.03,3.58,;7.89,3.82,;8.13,5.68,;8.13,7.22,;9.67,7.22,;9.67,5.68,;2.8,5.68,;1.47,4.91,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C22H24ClF2NO4S2/c23-17-2-5-19(6-3-17)32(29,30)22(20-14-18(24)4-7-21(20)25)10-8-16(9-11-22)15-31(27,28)26-12-1-13-26/h2-7,14,16H,1,8-13,15H2/t16-,22+
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n/an/an/an/a 0.360n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28982
PNG
(cyclohexyl sulfone-based compound, 28 | {4-[(4-chl...)
Show SMILES NC(=O)O[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:4.3,wD:7.10,(6.8,7.99,;5.47,7.22,;4.13,7.99,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C19H18ClF2NO4S/c20-12-1-4-15(5-2-12)28(25,26)19(16-11-13(21)3-6-17(16)22)9-7-14(8-10-19)27-18(23)24/h1-6,11,14H,7-10H2,(H2,23,24)/t14-,19+
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n/an/an/an/a 1.90n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28984
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:5.4,wD:8.11,(6.8,7.99,;5.47,7.22,;3.98,7.62,;5.47,8.76,;5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C19H20ClF2NO4S2/c1-28(24,25)23-15-8-10-19(11-9-15,17-12-14(21)4-7-18(17)22)29(26,27)16-5-2-13(20)3-6-16/h2-7,12,15,23H,8-11H2,1H3/t15-,19+
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n/an/an/an/a 4.20n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28986
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;6.75,9.15,;7.16,6.09,;8.44,8.02,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
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n/an/an/an/a 0.650n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28988
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;7.47,9.07,;8.98,9.35,;9.98,8.18,;9.47,6.73,;7.95,6.45,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C23H21ClF2N2O4S2/c24-16-4-7-19(8-5-16)33(29,30)23(20-15-17(25)6-9-21(20)26)12-10-18(11-13-23)28-34(31,32)22-3-1-2-14-27-22/h1-9,14-15,18,28H,10-13H2/t18-,23+
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n/an/an/an/a 0.660n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Gamma-secretase subunit APH-1A/Gamma-secretase subunit PEN-2/Nicastrin [34-709]/Presenilin-1


(Homo sapiens (Human))
BDBM28990
PNG
(4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoropheny...)
Show SMILES O[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:1.0,wD:4.7,(5.47,5.68,;4.13,4.91,;4.13,3.37,;2.8,2.6,;1.47,3.37,;1.47,4.91,;2.8,5.68,;-.12,3.9,;-.12,5.44,;-1.46,6.21,;-1.46,7.75,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Show InChI InChI=1S/C18H17ClF2O3S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11,14,22H,7-10H2/t14-,18+
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n/an/an/an/a 10.7n/an/an/an/a



Merck Research Laboratories



Assay Description
A whole-cell gamma-secretase inhibition assay using SHSY5Y neuroblastoma cells in which human gamma-secretase catalyzes the breakdown of the overexpr...


Bioorg Med Chem Lett 16: 280-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.009
BindingDB Entry DOI: 10.7270/Q22Z13VQ
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265860
PNG
(CHEMBL4082804)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C21H17N3O2/c1-14-18-10-9-17(16-7-5-15(6-8-16)12-21(25)26)13-19(18)24(23-14)20-4-2-3-11-22-20/h2-11,13H,12H2,1H3,(H,25,26)
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n/an/an/an/a>1.70E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265862
PNG
(CHEMBL4077507)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C22H19N3O2/c1-15-19-11-10-18(17-8-5-16(6-9-17)7-12-22(26)27)14-20(19)25(24-15)21-4-2-3-13-23-21/h2-6,8-11,13-14H,7,12H2,1H3,(H,26,27)
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n/an/an/an/a 640n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265865
PNG
(CHEMBL4076190)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCCC(O)=O)cc1
Show InChI InChI=1S/C23H21N3O2/c1-16-20-13-12-19(15-21(20)26(25-16)22-6-2-3-14-24-22)18-10-8-17(9-11-18)5-4-7-23(27)28/h2-3,6,8-15H,4-5,7H2,1H3,(H,27,28)
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n/an/an/an/a 260n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265868
PNG
(CHEMBL4071228)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C22H19N3O2/c1-15-19-10-9-18(17-6-4-5-16(13-17)8-11-22(26)27)14-20(19)25(24-15)21-7-2-3-12-23-21/h2-7,9-10,12-14H,8,11H2,1H3,(H,26,27)
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n/an/an/an/a>1.70E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265874
PNG
(CHEMBL4085695)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ncc12)-c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C21H18N4O2/c1-14-17-13-23-18(16-8-5-15(6-9-16)7-10-21(26)27)12-19(17)25(24-14)20-4-2-3-11-22-20/h2-6,8-9,11-13H,7,10H2,1H3,(H,26,27)
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n/an/an/an/a 2.60E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265875
PNG
(CHEMBL4070273)
Show SMILES COc1cc(CCC(O)=O)ccc1-c1ccc2c(C)nn(-c3ccccn3)c2c1
Show InChI InChI=1S/C23H21N3O3/c1-15-18-10-8-17(14-20(18)26(25-15)22-5-3-4-12-24-22)19-9-6-16(7-11-23(27)28)13-21(19)29-2/h3-6,8-10,12-14H,7,11H2,1-2H3,(H,27,28)
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n/an/an/an/a 720n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265876
PNG
(CHEMBL4077353)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1C#N
Show InChI InChI=1S/C23H18N4O2/c1-15-19-9-7-17(13-21(19)27(26-15)22-4-2-3-11-25-22)20-8-5-16(6-10-23(28)29)12-18(20)14-24/h2-5,7-9,11-13H,6,10H2,1H3,(H,28,29)
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n/an/an/an/a 2.40E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265877
PNG
(CHEMBL4101071)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1Cl
Show InChI InChI=1S/C22H18ClN3O2/c1-14-17-9-7-16(13-20(17)26(25-14)21-4-2-3-11-24-21)18-8-5-15(12-19(18)23)6-10-22(27)28/h2-5,7-9,11-13H,6,10H2,1H3,(H,27,28)
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n/an/an/an/a 710n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265878
PNG
(CHEMBL4060517)
Show SMILES OC(=O)CCc1ccc(cc1)-c1ccc2cnn(-c3ccccn3)c2c1
Show InChI InChI=1S/C21H17N3O2/c25-21(26)11-6-15-4-7-16(8-5-15)17-9-10-18-14-23-24(19(18)13-17)20-3-1-2-12-22-20/h1-5,7-10,12-14H,6,11H2,(H,25,26)
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n/an/an/an/a 990n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265879
PNG
(CHEMBL4065429)
Show SMILES OC(=O)CCc1ccc(cc1)-c1ccc2c(OCc3ccccc3)nn(-c3ccccn3)c2c1
Show InChI InChI=1S/C28H23N3O3/c32-27(33)16-11-20-9-12-22(13-10-20)23-14-15-24-25(18-23)31(26-8-4-5-17-29-26)30-28(24)34-19-21-6-2-1-3-7-21/h1-10,12-15,17-18H,11,16,19H2,(H,32,33)
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n/an/an/an/a>1.70E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265880
PNG
(CHEMBL4076004)
Show SMILES CCc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C23H21N3O2/c1-2-20-19-12-11-18(17-9-6-16(7-10-17)8-13-23(27)28)15-21(19)26(25-20)22-5-3-4-14-24-22/h3-7,9-12,14-15H,2,8,13H2,1H3,(H,27,28)
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n/an/an/an/a 760n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265881
PNG
(CHEMBL4065890)
Show SMILES OC(=O)CCc1ccc(cc1)-c1ccc2c(nn(-c3ccccn3)c2c1)C#N
Show InChI InChI=1S/C22H16N4O2/c23-14-19-18-10-9-17(16-7-4-15(5-8-16)6-11-22(27)28)13-20(18)26(25-19)21-3-1-2-12-24-21/h1-5,7-10,12-13H,6,11H2,(H,27,28)
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n/an/an/an/a 4.80E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265882
PNG
(CHEMBL4089919)
Show SMILES OC(=O)CCc1ccc(cc1)-c1cc(F)c2cnn(-c3ccccn3)c2c1
Show InChI InChI=1S/C21H16FN3O2/c22-18-11-16(15-7-4-14(5-8-15)6-9-21(26)27)12-19-17(18)13-24-25(19)20-3-1-2-10-23-20/h1-5,7-8,10-13H,6,9H2,(H,26,27)
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n/an/an/an/a 470n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265883
PNG
(CHEMBL4068825)
Show SMILES OC(=O)CCc1ccc(cc1)-c1cc(C#N)c2cnn(-c3ccccn3)c2c1
Show InChI InChI=1S/C22H16N4O2/c23-13-18-11-17(16-7-4-15(5-8-16)6-9-22(27)28)12-20-19(18)14-25-26(20)21-3-1-2-10-24-21/h1-5,7-8,10-12,14H,6,9H2,(H,27,28)
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n/an/an/an/a 2.00E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265889
PNG
(CHEMBL4097652)
Show SMILES C[C@@H](Cc1ccc(cc1)-c1ccc2cnn(-c3ccccn3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C22H19N3O2/c1-15(22(26)27)12-16-5-7-17(8-6-16)18-9-10-19-14-24-25(20(19)13-18)21-4-2-3-11-23-21/h2-11,13-15H,12H2,1H3,(H,26,27)/t15-/m0/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265890
PNG
(CHEMBL4071523)
Show SMILES CC(CC(O)=O)c1ccc(cc1)-c1cc2n(nc(C)c2cn1)-c1ccccn1
Show InChI InChI=1S/C22H20N4O2/c1-14(11-22(27)28)16-6-8-17(9-7-16)19-12-20-18(13-24-19)15(2)25-26(20)21-5-3-4-10-23-21/h3-10,12-14H,11H2,1-2H3,(H,27,28)
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n/an/an/an/a 1.20E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265891
PNG
(CHEMBL4060171)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19N3O2/c1-14-18-10-9-17(12-21(18)26(25-14)22-4-2-3-11-24-22)15-5-7-16(8-6-15)19-13-20(19)23(27)28/h2-12,19-20H,13H2,1H3,(H,27,28)/t19-,20+/m1/s1
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n/an/an/an/a 850n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265891
PNG
(CHEMBL4060171)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19N3O2/c1-14-18-10-9-17(12-21(18)26(25-14)22-4-2-3-11-24-22)15-5-7-16(8-6-15)19-13-20(19)23(27)28/h2-12,19-20H,13H2,1H3,(H,27,28)/t19-,20+/m1/s1
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n/an/an/an/a 850n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265892
PNG
(CHEMBL4078672)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(cc1)[C@@H]1C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19N3O2/c1-14-18-10-9-17(12-21(18)26(25-14)22-4-2-3-11-24-22)15-5-7-16(8-6-15)19-13-20(19)23(27)28/h2-12,19-20H,13H2,1H3,(H,27,28)/t19-,20+/m0/s1
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n/an/an/an/a>1.70E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265893
PNG
(CHEMBL4102951)
Show SMILES Cc1nn(-c2ccc(C)cc2)c2cc(ncc12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C24H21N3O2/c1-14-3-9-18(10-4-14)27-23-12-22(25-13-21(23)15(2)26-27)17-7-5-16(6-8-17)19-11-20(19)24(28)29/h3-10,12-13,19-20H,11H2,1-2H3,(H,28,29)/t19-,20+/m1/s1
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n/an/an/an/a 900n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265894
PNG
(CHEMBL4080998)
Show SMILES COc1nn(-c2ccccn2)c2cc(cc(F)c12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H18FN3O3/c1-30-22-21-18(24)10-15(11-19(21)27(26-22)20-4-2-3-9-25-20)13-5-7-14(8-6-13)16-12-17(16)23(28)29/h2-11,16-17H,12H2,1H3,(H,28,29)/t16-,17+/m1/s1
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n/an/an/an/a 510n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265895
PNG
(CHEMBL4097537)
Show SMILES COc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19N3O3/c1-29-22-17-10-9-16(12-20(17)26(25-22)21-4-2-3-11-24-21)14-5-7-15(8-6-14)18-13-19(18)23(27)28/h2-12,18-19H,13H2,1H3,(H,27,28)/t18-,19+/m1/s1
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n/an/an/an/a 470n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265896
PNG
(CHEMBL4070359)
Show SMILES Cc1nn(-c2ccc(C)cn2)c2cc(ncc12)-c1ccc(cc1F)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C23H19FN4O2/c1-12-3-6-22(26-10-12)28-21-9-20(25-11-18(21)13(2)27-28)15-5-4-14(7-19(15)24)16-8-17(16)23(29)30/h3-7,9-11,16-17H,8H2,1-2H3,(H,29,30)/t16-,17+/m1/s1
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n/an/an/an/a 740n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Homo sapiens (Human))
BDBM50265897
PNG
(CHEMBL4096579)
Show SMILES COc1nn(-c2ccc(C)cc2)c2cc(cc(F)c12)-c1ccc(cc1)[C@H]1C[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C25H21FN2O3/c1-14-3-9-18(10-4-14)28-22-12-17(11-21(26)23(22)24(27-28)31-2)15-5-7-16(8-6-15)19-13-20(19)25(29)30/h3-12,19-20H,13H2,1-2H3,(H,29,30)/t19-,20+/m1/s1
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n/an/an/an/a 78n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265862
PNG
(CHEMBL4077507)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C22H19N3O2/c1-15-19-11-10-18(17-8-5-16(6-9-17)7-12-22(26)27)14-20(19)25(24-15)21-4-2-3-13-23-21/h2-6,8-11,13-14H,7,12H2,1H3,(H,26,27)
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n/an/an/an/a 1.40E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265865
PNG
(CHEMBL4076190)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCCC(O)=O)cc1
Show InChI InChI=1S/C23H21N3O2/c1-16-20-13-12-19(15-21(20)26(25-16)22-6-2-3-14-24-22)18-10-8-17(9-11-18)5-4-7-23(27)28/h2-3,6,8-15H,4-5,7H2,1H3,(H,27,28)
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n/an/an/an/a 2.10E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265868
PNG
(CHEMBL4071228)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C22H19N3O2/c1-15-19-10-9-18(17-6-4-5-16(13-17)8-11-22(26)27)14-20(19)25(24-15)21-7-2-3-12-23-21/h2-7,9-10,12-14H,8,11H2,1H3,(H,26,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265875
PNG
(CHEMBL4070273)
Show SMILES COc1cc(CCC(O)=O)ccc1-c1ccc2c(C)nn(-c3ccccn3)c2c1
Show InChI InChI=1S/C23H21N3O3/c1-15-18-10-8-17(14-20(18)26(25-15)22-5-3-4-12-24-22)19-9-6-16(7-11-23(27)28)13-21(19)29-2/h3-6,8-10,12-14H,7,11H2,1-2H3,(H,27,28)
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n/an/an/an/a 8.20E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265876
PNG
(CHEMBL4077353)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1C#N
Show InChI InChI=1S/C23H18N4O2/c1-15-19-9-7-17(13-21(19)27(26-15)22-4-2-3-11-25-22)20-8-5-16(6-10-23(28)29)12-18(20)14-24/h2-5,7-9,11-13H,6,10H2,1H3,(H,28,29)
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PubMed
n/an/an/an/a 6.10E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265898
PNG
(CHEMBL4075162)
Show SMILES Cc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1F
Show InChI InChI=1S/C22H18FN3O2/c1-14-17-9-7-16(13-20(17)26(25-14)21-4-2-3-11-24-21)18-8-5-15(12-19(18)23)6-10-22(27)28/h2-5,7-9,11-13H,6,10H2,1H3,(H,27,28)
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n/an/an/an/a 1.50E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265878
PNG
(CHEMBL4060517)
Show SMILES OC(=O)CCc1ccc(cc1)-c1ccc2cnn(-c3ccccn3)c2c1
Show InChI InChI=1S/C21H17N3O2/c25-21(26)11-6-15-4-7-16(8-5-15)17-9-10-18-14-23-24(19(18)13-17)20-3-1-2-12-22-20/h1-5,7-10,12-14H,6,11H2,(H,25,26)
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n/an/an/an/a 4.50E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265899
PNG
(CHEMBL4087992)
Show SMILES COc1nn(-c2ccccn2)c2cc(ccc12)-c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C22H19N3O3/c1-28-22-18-11-10-17(16-8-5-15(6-9-16)7-12-21(26)27)14-19(18)25(24-22)20-4-2-3-13-23-20/h2-6,8-11,13-14H,7,12H2,1H3,(H,26,27)
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n/an/an/an/a 2.60E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Mus musculus)
BDBM50265879
PNG
(CHEMBL4065429)
Show SMILES OC(=O)CCc1ccc(cc1)-c1ccc2c(OCc3ccccc3)nn(-c3ccccn3)c2c1
Show InChI InChI=1S/C28H23N3O3/c32-27(33)16-11-20-9-12-22(13-10-20)23-14-15-24-25(18-23)31(26-8-4-5-17-29-26)30-28(24)34-19-21-6-2-1-3-7-21/h1-10,12-15,17-18H,11,16,19H2,(H,32,33)
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n/an/an/an/a 1.30E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLI...


J Med Chem 60: 3187-3197 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00210
BindingDB Entry DOI: 10.7270/Q2PZ5C9Z
More data for this
Ligand-Target Pair
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