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Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'peters' and Initial = 'mb'   
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
Plasmepsin II


(Plasmodium falciparum)
BDBM50344448
PNG
(2-(1-(4-chlorobenzyl)-1H-benzo[d]imidazol-2-ylthio...)
Show SMILES CCN(CC)c1ccc(\C=N\NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C27H28ClN5OS/c1-3-32(4-2)23-15-11-20(12-16-23)17-29-31-26(34)19-35-27-30-24-7-5-6-8-25(24)33(27)18-21-9-13-22(28)14-10-21/h5-17H,3-4,18-19H2,1-2H3,(H,31,34)/b29-17+
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1.20E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344444
PNG
(3-amino-4-(4-(benzyloxy)-3-methoxyphenyl)-N-(5-chl...)
Show SMILES COc1ccc(Cl)cc1NC(=O)c1sc2nc(cc(-c3ccc(OCc4ccccc4)c(OC)c3)c2c1N)-c1ccccc1
Show InChI InChI=1S/C35H28ClN3O4S/c1-41-28-16-14-24(36)18-27(28)38-34(40)33-32(37)31-25(19-26(39-35(31)44-33)22-11-7-4-8-12-22)23-13-15-29(30(17-23)42-2)43-20-21-9-5-3-6-10-21/h3-19H,20,37H2,1-2H3,(H,38,40)
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1.60E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344447
PNG
(CHEMBL1780016 | methyl-5-(diethylcarbamoyl)-4-meth...)
Show SMILES CCN(CC)C(=O)c1sc(NC(=O)c2cc(nc3ccccc23)-c2cccc(C)c2)c(C(=O)OC)c1C
Show InChI InChI=1S/C29H29N3O4S/c1-6-32(7-2)28(34)25-18(4)24(29(35)36-5)27(37-25)31-26(33)21-16-23(19-12-10-11-17(3)15-19)30-22-14-9-8-13-20(21)22/h8-16H,6-7H2,1-5H3,(H,31,33)
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2.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344449
PNG
(CHEMBL1780018 | ethyl 4-(5-(4-tert-butylbenzyliden...)
Show SMILES CCOC(=O)c1ccc(cc1)\N=C1/S\C(=C/c2ccc(cc2)C(C)(C)C)C(=O)N1c1ccc(cc1)C(=O)OCC
Show InChI InChI=1S/C32H32N2O5S/c1-6-38-29(36)22-10-16-25(17-11-22)33-31-34(26-18-12-23(13-19-26)30(37)39-7-2)28(35)27(40-31)20-21-8-14-24(15-9-21)32(3,4)5/h8-20H,6-7H2,1-5H3/b27-20-,33-31-
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4.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344450
PNG
(1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-((8-methyl-2-...)
Show SMILES Cc1ccc(NC(=S)N(Cc2ccc3OCOc3c2)Cc2cc3cccc(C)c3[nH]c2=O)cc1
Show InChI InChI=1S/C27H25N3O3S/c1-17-6-9-22(10-7-17)28-27(34)30(14-19-8-11-23-24(12-19)33-16-32-23)15-21-13-20-5-3-4-18(2)25(20)29-26(21)31/h3-13H,14-16H2,1-2H3,(H,28,34)(H,29,31)
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4.60E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344446
PNG
(CHEMBL1699130 | dimethyl-4,4'-(ethane-1,2-diylbis(...)
Show SMILES COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
Show InChI InChI=1S/C26H32N2O6/c1-33-25(31)15-13-23(29)27(19-21-9-5-3-6-10-21)17-18-28(20-22-11-7-4-8-12-22)24(30)14-16-26(32)34-2/h3-12H,13-20H2,1-2H3
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7.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344445
PNG
(CHEMBL1780014 | N-(3-(1-(2-(2-(3-butoxyphenyl)quin...)
Show SMILES CCCCOc1cccc(c1)-c1cc(C(=O)NN=C(C)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc2n1 |w:17.17|
Show InChI InChI=1S/C33H36N4O3/c1-6-7-18-40-26-15-11-13-24(20-26)30-21-28(27-16-8-9-17-29(27)35-30)31(38)37-36-22(2)23-12-10-14-25(19-23)34-32(39)33(3,4)5/h8-17,19-21H,6-7,18H2,1-5H3,(H,34,39)(H,37,38)
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8.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344451
PNG
((S)-N5-(1-(1H-indol-3-yl)-2-(isopentylamino)-2-oxo...)
Show SMILES CC(C)CCNC(=O)[C@@H](N(C(=O)c1snc(C(N)=O)c1N)c1ccc2OCOc2c1)c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C27H28N6O5S/c1-14(2)9-10-30-26(35)23(17-12-31-18-6-4-3-5-16(17)18)33(15-7-8-19-20(11-15)38-13-37-19)27(36)24-21(28)22(25(29)34)32-39-24/h3-8,11-12,14,23,31H,9-10,13,28H2,1-2H3,(H2,29,34)(H,30,35)/t23-/m0/s1
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1.06E+4n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344444
PNG
(3-amino-4-(4-(benzyloxy)-3-methoxyphenyl)-N-(5-chl...)
Show SMILES COc1ccc(Cl)cc1NC(=O)c1sc2nc(cc(-c3ccc(OCc4ccccc4)c(OC)c3)c2c1N)-c1ccccc1
Show InChI InChI=1S/C35H28ClN3O4S/c1-41-28-16-14-24(36)18-27(28)38-34(40)33-32(37)31-25(19-26(39-35(31)44-33)22-11-7-4-8-12-22)23-13-15-29(30(17-23)42-2)43-20-21-9-5-3-6-10-21/h3-19H,20,37H2,1-2H3,(H,38,40)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344448
PNG
(2-(1-(4-chlorobenzyl)-1H-benzo[d]imidazol-2-ylthio...)
Show SMILES CCN(CC)c1ccc(\C=N\NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C27H28ClN5OS/c1-3-32(4-2)23-15-11-20(12-16-23)17-29-31-26(34)19-35-27-30-24-7-5-6-8-25(24)33(27)18-21-9-13-22(28)14-10-21/h5-17H,3-4,18-19H2,1-2H3,(H,31,34)/b29-17+
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n/an/a 2.40E+3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344447
PNG
(CHEMBL1780016 | methyl-5-(diethylcarbamoyl)-4-meth...)
Show SMILES CCN(CC)C(=O)c1sc(NC(=O)c2cc(nc3ccccc23)-c2cccc(C)c2)c(C(=O)OC)c1C
Show InChI InChI=1S/C29H29N3O4S/c1-6-32(7-2)28(34)25-18(4)24(29(35)36-5)27(37-25)31-26(33)21-16-23(19-12-10-11-17(3)15-19)30-22-14-9-8-13-20(21)22/h8-16H,6-7H2,1-5H3,(H,31,33)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344449
PNG
(CHEMBL1780018 | ethyl 4-(5-(4-tert-butylbenzyliden...)
Show SMILES CCOC(=O)c1ccc(cc1)\N=C1/S\C(=C/c2ccc(cc2)C(C)(C)C)C(=O)N1c1ccc(cc1)C(=O)OCC
Show InChI InChI=1S/C32H32N2O5S/c1-6-38-29(36)22-10-16-25(17-11-22)33-31-34(26-18-12-23(13-19-26)30(37)39-7-2)28(35)27(40-31)20-21-8-14-24(15-9-21)32(3,4)5/h8-20H,6-7H2,1-5H3/b27-20-,33-31-
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n/an/a 6.10E+3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344450
PNG
(1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-((8-methyl-2-...)
Show SMILES Cc1ccc(NC(=S)N(Cc2ccc3OCOc3c2)Cc2cc3cccc(C)c3[nH]c2=O)cc1
Show InChI InChI=1S/C27H25N3O3S/c1-17-6-9-22(10-7-17)28-27(34)30(14-19-8-11-23-24(12-19)33-16-32-23)15-21-13-20-5-3-4-18(2)25(20)29-26(21)31/h3-13H,14-16H2,1-2H3,(H,28,34)(H,29,31)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344446
PNG
(CHEMBL1699130 | dimethyl-4,4'-(ethane-1,2-diylbis(...)
Show SMILES COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
Show InChI InChI=1S/C26H32N2O6/c1-33-25(31)15-13-23(29)27(19-21-9-5-3-6-10-21)17-18-28(20-22-11-7-4-8-12-22)24(30)14-16-26(32)34-2/h3-12H,13-20H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344445
PNG
(CHEMBL1780014 | N-(3-(1-(2-(2-(3-butoxyphenyl)quin...)
Show SMILES CCCCOc1cccc(c1)-c1cc(C(=O)NN=C(C)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc2n1 |w:17.17|
Show InChI InChI=1S/C33H36N4O3/c1-6-7-18-40-26-15-11-13-24(20-26)30-21-28(27-16-8-9-17-29(27)35-30)31(38)37-36-22(2)23-12-10-14-25(19-23)34-32(39)33(3,4)5/h8-17,19-21H,6-7,18H2,1-5H3,(H,34,39)(H,37,38)
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n/an/a 1.15E+4n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)
BDBM50344451
PNG
((S)-N5-(1-(1H-indol-3-yl)-2-(isopentylamino)-2-oxo...)
Show SMILES CC(C)CCNC(=O)[C@@H](N(C(=O)c1snc(C(N)=O)c1N)c1ccc2OCOc2c1)c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C27H28N6O5S/c1-14(2)9-10-30-26(35)23(17-12-31-18-6-4-3-5-16(17)18)33(15-7-8-19-20(11-15)38-13-37-19)27(36)24-21(28)22(25(29)34)32-39-24/h3-8,11-12,14,23,31H,9-10,13,28H2,1-2H3,(H2,29,34)(H,30,35)/t23-/m0/s1
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n/an/a 2.13E+4n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50127222
PNG
(CHEMBL38508 | GW-0742 | {4-[2-(3-Fluoro-4-trifluor...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/an/an/a 920n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARalpha LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50389161
PNG
(CHEMBL2064742)
Show SMILES [O-][N+](=O)c1cnn(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c1
Show InChI InChI=1S/C17H13BrN4O4/c18-14-4-6-16(7-5-14)26-11-12-2-1-3-13(8-12)17(23)20-21-10-15(9-19-21)22(24)25/h1-10H,11H2,(H,20,23)
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n/an/an/an/a 2.10E+4n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50389162
PNG
(CHEMBL2064743)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(C(C(=O)c2cccs2)C(=O)C1=O)c1ccc(C)o1
Show InChI InChI=1S/C21H18N2O6S2/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)29-12)14(17(25)19(23)26)16(24)13-6-5-9-30-13/h5-9,14-15H,4H2,1-3H3
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n/an/an/an/a 2.60E+4n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50127222
PNG
(CHEMBL38508 | GW-0742 | {4-[2-(3-Fluoro-4-trifluor...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/an/an/a 2.90n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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n/an/an/an/a 1.80n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARalpha LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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n/an/an/an/a 5.53E+4n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARalpha LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50389161
PNG
(CHEMBL2064742)
Show SMILES [O-][N+](=O)c1cnn(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c1
Show InChI InChI=1S/C17H13BrN4O4/c18-14-4-6-16(7-5-14)26-11-12-2-1-3-13(8-12)17(23)20-21-10-15(9-19-21)22(24)25/h1-10H,11H2,(H,20,23)
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n/an/an/an/a 1.14E+4n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARalpha LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 2.40n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389162
PNG
(CHEMBL2064743)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(C(C(=O)c2cccs2)C(=O)C1=O)c1ccc(C)o1
Show InChI InChI=1S/C21H18N2O6S2/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)29-12)14(17(25)19(23)26)16(24)13-6-5-9-30-13/h5-9,14-15H,4H2,1-3H3
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n/an/an/an/a 594n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389160
PNG
(CHEMBL2064741)
Show SMILES Clc1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)ccc1-[#8]-[#6]-c1ccccc1
Show InChI InChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)
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n/an/an/an/a 467n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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n/an/an/an/a 3.70n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 120n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389162
PNG
(CHEMBL2064743)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(C(C(=O)c2cccs2)C(=O)C1=O)c1ccc(C)o1
Show InChI InChI=1S/C21H18N2O6S2/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)29-12)14(17(25)19(23)26)16(24)13-6-5-9-30-13/h5-9,14-15H,4H2,1-3H3
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n/an/an/an/a 2.40E+3n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389161
PNG
(CHEMBL2064742)
Show SMILES [O-][N+](=O)c1cnn(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c1
Show InChI InChI=1S/C17H13BrN4O4/c18-14-4-6-16(7-5-14)26-11-12-2-1-3-13(8-12)17(23)20-21-10-15(9-19-21)22(24)25/h1-10H,11H2,(H,20,23)
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n/an/an/an/a 5.45E+3n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389160
PNG
(CHEMBL2064741)
Show SMILES Clc1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)ccc1-[#8]-[#6]-c1ccccc1
Show InChI InChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)
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n/an/an/an/a 215n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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n/an/an/an/a 26n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 190n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389161
PNG
(CHEMBL2064742)
Show SMILES [O-][N+](=O)c1cnn(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c1
Show InChI InChI=1S/C17H13BrN4O4/c18-14-4-6-16(7-5-14)26-11-12-2-1-3-13(8-12)17(23)20-21-10-15(9-19-21)22(24)25/h1-10H,11H2,(H,20,23)
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n/an/an/an/a 682n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389161
PNG
(CHEMBL2064742)
Show SMILES [O-][N+](=O)c1cnn(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c1
Show InChI InChI=1S/C17H13BrN4O4/c18-14-4-6-16(7-5-14)26-11-12-2-1-3-13(8-12)17(23)20-21-10-15(9-19-21)22(24)25/h1-10H,11H2,(H,20,23)
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n/an/an/an/a 5.45E+3n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389160
PNG
(CHEMBL2064741)
Show SMILES Clc1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)ccc1-[#8]-[#6]-c1ccccc1
Show InChI InChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)
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n/an/an/an/a 325n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50389162
PNG
(CHEMBL2064743)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(C(C(=O)c2cccs2)C(=O)C1=O)c1ccc(C)o1
Show InChI InChI=1S/C21H18N2O6S2/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)29-12)14(17(25)19(23)26)16(24)13-6-5-9-30-13/h5-9,14-15H,4H2,1-3H3
PDB
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UniChem

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Article
PubMed
n/an/an/an/a 2.40E+3n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair