Found 57 hits with Last Name = 'carta' and Initial = 'g' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50113782
((10R,13S,17S)-17-hydroxy-13-methyl-10-(4-methylben...)Show SMILES CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@]12C |c:29,t:11| Show InChI InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24?,25?,27-,28+,29-/m0/s1 | PDB
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| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50113783
((2R,4aS,10aR)-4a-benzyl-2-(chloroethynyl)-1,2,3,4,...)Show SMILES Oc1ccc2c(CC[C@@H]3C[C@](O)(CC[C@@]23Cc2ccccc2)C#CCl)c1 Show InChI InChI=1S/C23H23ClO2/c24-13-12-22(26)10-11-23(15-17-4-2-1-3-5-17)19(16-22)7-6-18-14-20(25)8-9-21(18)23/h1-5,8-9,14,19,25-26H,6-7,10-11,15-16H2/t19-,22+,23+/m1/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50113780
((2R,4aS,10aR)-4a-benzyl-2-(prop-1-ynyl)-1,2,3,4,4a...)Show SMILES CC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)[C@H](CCc3cc(O)ccc23)C1 Show InChI InChI=1S/C24H26O2/c1-2-12-23(26)13-14-24(16-18-6-4-3-5-7-18)20(17-23)9-8-19-15-21(25)10-11-22(19)24/h3-7,10-11,15,20,25-26H,8-9,13-14,16-17H2,1H3/t20-,23-,24+/m1/s1 | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18627
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 | PDB
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PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18207
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50315763
((4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(prop-1-ynyl)-N...)Show SMILES CC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)[C@H](CCc3cc(ccc23)C(=O)NCc2ccncc2)C1 |r| Show InChI InChI=1S/C31H32N2O2/c1-2-14-30(35)15-16-31(20-23-6-4-3-5-7-23)27(21-30)10-8-25-19-26(9-11-28(25)31)29(34)33-22-24-12-17-32-18-13-24/h3-7,9,11-13,17-19,27,35H,8,10,15-16,20-22H2,1H3,(H,33,34)/t27-,30-,31+/m1/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19190
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23| Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50124614
(5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-...)Show SMILES COC(=O)c1ccc2OC(CC=C)c3c(ccc4NC(C)(C)C=C(C)c34)-c2c1OC |t:22| Show InChI InChI=1S/C25H27NO4/c1-7-8-18-21-15(9-11-17-20(21)14(2)13-25(3,4)26-17)22-19(30-18)12-10-16(23(22)28-5)24(27)29-6/h7,9-13,18,26H,1,8H2,2-6H3 | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50315767
((S)-5-allyl-9-(ethynyloxy)-10-methoxy-2,2,4-trimet...)Show SMILES COc1c(OC#C)ccc2O[C@@H](CC=C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |r,t:24| Show InChI InChI=1S/C25H25NO3/c1-7-9-18-22-16(10-11-17-21(22)15(3)14-25(4,5)26-17)23-19(29-18)12-13-20(28-8-2)24(23)27-6/h2,7,10-14,18,26H,1,9H2,3-6H3/t18-/m0/s1 | PDB
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| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50113777
((4aS,10aR)-4a-benzyl-7-hydroxy-3,4,4a,9,10,10a-hex...)Show SMILES Oc1ccc2c(CC[C@@H]3CC(=O)CC[C@@]23Cc2ccccc2)c1 Show InChI InChI=1S/C21H22O2/c22-18-8-9-20-16(12-18)6-7-17-13-19(23)10-11-21(17,20)14-15-4-2-1-3-5-15/h1-5,8-9,12,17,22H,6-7,10-11,13-14H2/t17-,21+/m1/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50315765
((S)-5-allyl-10-ethynyl-2,2,4-trimethyl-2,5-dihydro...)Show SMILES CC1=CC(C)(C)Nc2ccc-3c([C@H](CC=C)Oc4cccc(C#C)c-34)c12 |r,t:1| Show InChI InChI=1S/C24H23NO/c1-6-9-19-23-17(22-16(7-2)10-8-11-20(22)26-19)12-13-18-21(23)15(3)14-24(4,5)25-18/h2,6,8,10-14,19,25H,1,9H2,3-5H3/t19-/m0/s1 | PDB
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| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50315766
((S)-9-methoxy-2,2,4-trimethyl-5-phenyl-2,5-dihydro...)Show SMILES COc1ccc2O[C@@H](c3ccccc3)c3c(ccc4NC(C)(C)C=C(C)c34)-c2c1 |r,t:24| Show InChI InChI=1S/C26H25NO2/c1-16-15-26(2,3)27-21-12-11-19-20-14-18(28-4)10-13-22(20)29-25(24(19)23(16)21)17-8-6-5-7-9-17/h5-15,25,27H,1-4H3/t25-/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM13775
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |t:23| Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 | PDB
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| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50315764
((S)-5-allyl-9-cyanato-10-methoxy-2,2,4-trimethyl-2...)Show SMILES COc1c(OC#N)ccc2O[C@@H](CC=C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |r,t:24| Show InChI InChI=1S/C24H24N2O3/c1-6-7-17-21-15(8-9-16-20(21)14(2)12-24(3,4)26-16)22-18(29-17)10-11-19(28-13-25)23(22)27-5/h6,8-12,17,26H,1,7H2,2-5H3/t17-/m0/s1 | PDB
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| 51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50049508
(5-Bromo-4-methoxy-2-((1S,4R)-2,2,4-trimethyl-6-met...)Show SMILES COc1cc(C[C@@H]2C(=C)C[C@H](C)CC2(C)C)c(O)cc1Br Show InChI InChI=1S/C18H25BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h8-9,11,14,20H,2,6-7,10H2,1,3-5H3/t11-,14+/m0/s1 | PDB
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| 1.04E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50344448
(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+ | PDB
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| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50049509
((R)-5-bromo-2-((2,2-dimethyl-6-methylenecyclohexyl...)Show InChI InChI=1S/C17H23BrO2/c1-11-6-5-7-17(2,3)13(11)8-12-9-16(20-4)14(18)10-15(12)19/h9-10,13,19H,1,5-8H2,2-4H3/t13-/m0/s1 | PDB
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| 1.77E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50344447
(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) | PDB
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| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50049506
(5-Bromo-2-((1S,3R)-3-bromo-2,2-dimethyl-6-methylen...)Show SMILES COc1cc(C[C@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16+/m0/s1 | PDB
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| 2.47E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50049497
(5-Bromo-2-((1R,3R)-3-bromo-2,2-dimethyl-6-methylen...)Show SMILES COc1cc(C[C@@H]2C(=C)CC[C@@H](Br)C2(C)C)c(O)cc1Br Show InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16-/m1/s1 | PDB
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| 3.21E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50344449
(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- | PDB
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| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50315768
(5-bromo-4-methoxy-2-(((1S)-2,2,5-trimethyl-6-methy...)Show SMILES COc1cc(C[C@@H]2C(=C)C(C)CCC2(C)C)c(OC(C)=O)cc1Br |r| Show InChI InChI=1S/C20H27BrO3/c1-12-7-8-20(4,5)16(13(12)2)9-15-10-19(23-6)17(21)11-18(15)24-14(3)22/h10-12,16H,2,7-9H2,1,3-6H3/t12?,16-/m1/s1 | PDB
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| 4.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50344450
(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) | PDB
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| 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 1.06E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18207
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | PDB
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Article
PubMed
| n/a | n/a | 11.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Trinity College
Curated by ChEMBL
| Assay Description
Displacement of fluoromone from human glucocorticoid receptor LBD assessed as reduction of maximum polarization by fluorescence polarization assay re... |
J Med Chem 53: 3065-74 (2010)
Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Plasmepsin II
(Plasmodium falciparum) | BDBM50344444
(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) | PDB
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| Article
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| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(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+ | PDB
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| Article
PubMed
| n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(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- | PDB
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| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| n/a | n/a | 1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| n/a | n/a | 2.13E+4 | n/a | n/a | n/a | n/a | n/a | n/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 gamma
(Homo sapiens (Human)) | BDBM50389162
(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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| n/a | n/a | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/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)) | BDBM28681
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)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) | PDB
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| n/a | n/a | n/a | n/a | 190 | n/a | n/a | n/a | n/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 Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50085048
((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 | PDB
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Article
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| n/a | n/a | n/a | n/a | 26 | n/a | n/a | n/a | n/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 Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50389160
(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) | PDB
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| n/a | n/a | n/a | n/a | 215 | n/a | n/a | n/a | n/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
(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) | PDB
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| n/a | n/a | n/a | n/a | 5.45E+3 | n/a | n/a | n/a | n/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)) | BDBM50389162
(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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PubMed
| n/a | n/a | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/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)) | BDBM28681
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)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) | PDB
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| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/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 Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50085048
((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 | PDB
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Article
PubMed
| n/a | n/a | n/a | n/a | 3.70 | n/a | n/a | n/a | n/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 Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50389160
(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) | PDB
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| n/a | n/a | n/a | n/a | 467 | n/a | n/a | n/a | n/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)) | BDBM50389162
(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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| Article
PubMed
| n/a | n/a | n/a | n/a | 594 | n/a | n/a | n/a | n/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)) | BDBM28681
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)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) | PDB
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Article
PubMed
| n/a | n/a | n/a | n/a | 2.40 | n/a | n/a | n/a | n/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 Structure (crystal) |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50389161
(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) | PDB
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| n/a | n/a | n/a | n/a | 1.14E+4 | n/a | n/a | n/a | n/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)) | BDBM50085048
((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 | PDB
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| n/a | n/a | n/a | n/a | 5.53E+4 | n/a | n/a | n/a | n/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)) | BDBM50099491
(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) | PDB
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| n/a | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/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 Structure (crystal) |
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