Found 822 hits with Last Name = 'jae' and Initial = 'hs' 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 |
|---|
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50051007
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 | PDB
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| 0.0340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50106407
(1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzofuran...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(C)c(F)c1)C(O)=O)c1ccc2OCCc2c1 Show InChI InChI=1S/C30H39FN2O4/c1-4-6-13-32(14-7-5-2)27(34)19-33-18-24(21-10-11-26-22(16-21)12-15-37-26)28(30(35)36)29(33)23-9-8-20(3)25(31)17-23/h8-11,16-17,24,28-29H,4-7,12-15,18-19H2,1-3H3,(H,35,36)/t24-,28-,29+/m1/s1 | PDB
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| 0.0390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human Endothelin A receptor |
J Med Chem 44: 3978-84 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9PR2 |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(RAT) | BDBM50051007
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 | PDB
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| 0.0470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
binding affinity against human Endothelin A receptor |
J Med Chem 44: 3978-84 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9PR2 |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50050976
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34) | PDB
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| 0.0690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
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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PDB
Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151078
((4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5-[3-...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@](O)(CCCN(C)c5ccc(cc5)[C@H]5C[C@@]6(C)[C@@H](CC[C@@]6(O)C#C)[C@@H]6CCC7=CC(=O)CCC7=C56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |t:46,53| Show InChI InChI=1S/C54H75NO7/c1-7-54(62)23-21-42-39-16-12-34-27-37(56)15-17-38(34)48(39)40(31-51(42,54)4)33-10-13-36(14-11-33)55(6)26-8-22-53(61)25-24-50(3)35(30-53)28-45(57)49-43-19-18-41(32(2)9-20-47(59)60)52(43,5)46(58)29-44(49)50/h1,10-11,13-14,27,32,35,39-46,49,57-58,61-62H,8-9,12,15-26,28-31H2,2-6H3,(H,59,60)/t32-,35-,39+,40-,41-,42+,43+,44+,45-,46+,49+,50+,51+,52-,53-,54+/m1/s1 | PDB
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| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50050964
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32) | PDB
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| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151076
((4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-5-[2-({4-[(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:58,65| Show InChI InChI=1S/C53H73NO6/c1-7-53(59)25-23-44-41-16-11-34-28-37(55)15-18-39(34)49(41)42(31-51(44,53)4)33-9-13-36(14-10-33)54(6)26-27-60-38-22-24-50(3)35(29-38)12-17-40-45-20-19-43(32(2)8-21-48(57)58)52(45,5)47(56)30-46(40)50/h1,9-10,13-14,28,32,35,38,40-47,56,59H,8,11-12,15-27,29-31H2,2-6H3,(H,57,58)/t32-,35-,38?,40+,41+,42-,43-,44+,45+,46+,47+,50+,51+,52-,53+/m1/s1 | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50034267
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3 | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50410188
(CHEMBL2096708)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39+,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/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 |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151077
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-5-[2-({4-[(1...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:58,65| Show InChI InChI=1S/C53H73NO6/c1-7-53(59)25-22-43-40-15-11-34-28-37(55)14-16-39(34)48(40)41(31-52(43,53)5)33-9-12-36(13-10-33)54(6)26-27-60-38-20-23-50(3)35(29-38)30-46(56)49-44-18-17-42(32(2)8-19-47(57)58)51(44,4)24-21-45(49)50/h1,9-10,12-13,28,32,35,38,40-46,49,56,59H,8,11,14-27,29-31H2,2-6H3,(H,57,58)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,49+,50+,51-,52+,53+/m1/s1 | PDB
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50041617
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin A receptor |
J Med Chem 40: 3217-27 (1997)
Article DOI: 10.1021/jm970101g
BindingDB Entry DOI: 10.7270/Q2C24VJR |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50410187
(CHEMBL2096804)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39-,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151064
((4R)-4-[(1S,2S,7R,10R,11S,14R,15R)-5-[2-({4-[(10S,...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:57,64| Show InChI InChI=1S/C53H73NO5/c1-7-53(58)27-24-47-42-16-11-35-30-38(55)15-18-40(35)49(42)43(32-52(47,53)5)34-9-13-37(14-10-34)54(6)28-29-59-39-22-25-50(3)36(31-39)12-17-41-45-20-19-44(33(2)8-21-48(56)57)51(45,4)26-23-46(41)50/h1,9-10,13-14,30,33,36,39,41-47,58H,8,11-12,15-29,31-32H2,2-6H3,(H,56,57)/t33-,36-,39?,41+,42+,43-,44-,45+,46+,47+,50+,51-,52+,53+/m1/s1 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151068
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[3-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:60,67| Show InChI InChI=1S/C54H75NO7/c1-7-54(61)24-22-43-40-16-12-34-27-37(56)15-17-39(34)49(40)41(31-52(43,54)4)33-10-13-36(14-11-33)55(6)25-8-26-62-38-21-23-51(3)35(28-38)29-46(57)50-44-19-18-42(32(2)9-20-48(59)60)53(44,5)47(58)30-45(50)51/h1,10-11,13-14,27,32,35,38,40-47,50,57-58,61H,8-9,12,15-26,28-31H2,2-6H3,(H,59,60)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,50+,51+,52+,53-,54+/m1/s1 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151067
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-5-[4-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)C(=O)CCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C56H78N2O7/c1-8-56(65)26-24-44-41-18-14-35-28-39(59)17-19-40(35)51(41)42(32-54(44,56)4)34-12-15-37(16-13-34)57(6)27-9-10-49(62)58(7)38-23-25-53(3)36(29-38)30-47(60)52-45-21-20-43(33(2)11-22-50(63)64)55(45,5)48(61)31-46(52)53/h1,12-13,15-16,28,33,36,38,41-48,52,60-61,65H,9-11,14,17-27,29-32H2,2-7H3,(H,63,64)/t33-,36+,38?,41+,42-,43-,44+,45+,46+,47-,48+,52+,53+,54+,55-,56+/m1/s1 | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151059
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)Show SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:65,72| Show InChI InChI=1S/C55H78N2O9S/c1-7-55(62)23-21-44-41-15-11-35-28-38(58)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)57(6)25-26-66-39-20-22-52(3)36(29-39)30-47(59)51-45-18-17-43(54(45,5)48(60)31-46(51)52)33(2)8-19-49(61)56-24-27-67(63,64)65/h1,9-10,12-13,28,33,36,39,41-48,51,59-60,62H,8,11,14-27,29-32H2,2-6H3,(H,56,61)(H,63,64,65)/t33-,36+,39?,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151060
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-5-({[2-(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)C(=O)NCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C55H77N3O7/c1-8-55(65)24-22-43-40-16-12-34-27-38(59)15-17-39(34)49(40)41(31-53(43,55)4)33-10-13-36(14-11-33)57(6)26-25-56-51(64)58(7)37-21-23-52(3)35(28-37)29-46(60)50-44-19-18-42(32(2)9-20-48(62)63)54(44,5)47(61)30-45(50)52/h1,10-11,13-14,27,32,35,37,40-47,50,60-61,65H,9,12,15-26,28-31H2,2-7H3,(H,56,64)(H,62,63)/t32-,35+,37?,40+,41-,42-,43+,44+,45+,46-,47+,50+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151076
((4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-5-[2-({4-[(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:58,65| Show InChI InChI=1S/C53H73NO6/c1-7-53(59)25-23-44-41-16-11-34-28-37(55)15-18-39(34)49(41)42(31-51(44,53)4)33-9-13-36(14-10-33)54(6)26-27-60-38-22-24-50(3)35(29-38)12-17-40-45-20-19-43(32(2)8-21-48(57)58)52(45,5)47(56)30-46(40)50/h1,9-10,13-14,28,32,35,38,40-47,56,59H,8,11-12,15-27,29-31H2,2-6H3,(H,57,58)/t32-,35-,38?,40+,41+,42-,43-,44+,45+,46+,47+,50+,51+,52-,53+/m1/s1 | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151069
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-({[2-(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC(=O)NCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C54H74N2O8/c1-7-54(63)23-21-42-39-15-11-33-26-36(57)14-16-38(33)48(39)40(30-52(42,54)4)32-9-12-35(13-10-32)56(6)25-24-55-50(62)64-37-20-22-51(3)34(27-37)28-45(58)49-43-18-17-41(31(2)8-19-47(60)61)53(43,5)46(59)29-44(49)51/h1,9-10,12-13,26,31,34,37,39-46,49,58-59,63H,8,11,14-25,27-30H2,2-6H3,(H,55,62)(H,60,61)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,51+,52+,53-,54+/m1/s1 | PDB
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| 0.390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151069
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-({[2-(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC(=O)NCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C54H74N2O8/c1-7-54(63)23-21-42-39-15-11-33-26-36(57)14-16-38(33)48(39)40(30-52(42,54)4)32-9-12-35(13-10-32)56(6)25-24-55-50(62)64-37-20-22-51(3)34(27-37)28-45(58)49-43-18-17-41(31(2)8-19-47(60)61)53(43,5)46(59)29-44(49)51/h1,9-10,12-13,26,31,34,37,39-46,49,58-59,63H,8,11,14-25,27-30H2,2-6H3,(H,55,62)(H,60,61)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,51+,52+,53-,54+/m1/s1 | PDB
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| 0.390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151074
(CHEMBL364368 | N-[4-((2R,8S,13S,14S,17R)-17-Ethyny...)Show SMILES CN(C(C)=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:27,34| Show InChI InChI=1S/C29H33NO3/c1-5-29(33)15-14-26-24-12-8-20-16-22(32)11-13-23(20)27(24)25(17-28(26,29)3)19-6-9-21(10-7-19)30(4)18(2)31/h1,6-7,9-10,16,24-26,33H,8,11-15,17H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1 | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151063
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151065
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dih...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)S(=O)(=O)CCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:64,71| Show InChI InChI=1S/C55H78N2O8S/c1-8-55(63)25-23-44-41-17-13-35-28-39(58)16-18-40(35)50(41)42(32-53(44,55)4)34-11-14-37(15-12-34)56(6)26-9-27-66(64,65)57(7)38-22-24-52(3)36(29-38)30-47(59)51-45-20-19-43(33(2)10-21-49(61)62)54(45,5)48(60)31-46(51)52/h1,11-12,14-15,28,33,36,38,41-48,51,59-60,63H,9-10,13,16-27,29-32H2,2-7H3,(H,61,62)/t33-,36+,38?,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50041617
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1 | PDB
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| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
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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| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50066391
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1 Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1 | PDB
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| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against endothelin A receptor in MMQ cells in rat |
J Med Chem 44: 3978-84 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9PR2 |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50410188
(CHEMBL2096708)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39+,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151059
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)Show SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:65,72| Show InChI InChI=1S/C55H78N2O9S/c1-7-55(62)23-21-44-41-15-11-35-28-38(58)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)57(6)25-26-66-39-20-22-52(3)36(29-39)30-47(59)51-45-18-17-43(54(45,5)48(60)31-46(51)52)33(2)8-19-49(61)56-24-27-67(63,64)65/h1,9-10,12-13,28,33,36,39,41-48,51,59-60,62H,8,11,14-27,29-32H2,2-6H3,(H,56,61)(H,63,64,65)/t33-,36+,39?,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone 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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Article
PubMed
| 0.640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen 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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NCI pathway
Reactome pathway
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| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human androgen receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151061
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:59,66| Show InChI InChI=1S/C53H73NO7/c1-7-53(60)23-21-42-39-15-11-33-26-36(55)14-16-38(33)48(39)40(30-51(42,53)4)32-9-12-35(13-10-32)54(6)24-25-61-37-20-22-50(3)34(27-37)28-45(56)49-43-18-17-41(31(2)8-19-47(58)59)52(43,5)46(57)29-44(49)50/h1,9-10,12-13,26,31,34,37,39-46,49,56-57,60H,8,11,14-25,27-30H2,2-6H3,(H,58,59)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,50+,51+,52-,53+/m1/s1 | PDB
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| 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151061
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:59,66| Show InChI InChI=1S/C53H73NO7/c1-7-53(60)23-21-42-39-15-11-33-26-36(55)14-16-38(33)48(39)40(30-51(42,53)4)32-9-12-35(13-10-32)54(6)24-25-61-37-20-22-50(3)34(27-37)28-45(56)49-43-18-17-41(31(2)8-19-47(58)59)52(43,5)46(57)29-44(49)50/h1,9-10,12-13,26,31,34,37,39-46,49,56-57,60H,8,11,14-25,27-30H2,2-6H3,(H,58,59)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,50+,51+,52-,53+/m1/s1 | PDB
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| 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151077
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-5-[2-({4-[(1...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:58,65| Show InChI InChI=1S/C53H73NO6/c1-7-53(59)25-22-43-40-15-11-34-28-37(55)14-16-39(34)48(40)41(31-52(43,53)5)33-9-12-36(13-10-33)54(6)26-27-60-38-20-23-50(3)35(29-38)30-46(56)49-44-18-17-42(32(2)8-19-47(57)58)51(44,4)24-21-45(49)50/h1,9-10,12-13,28,32,35,38,40-46,49,56,59H,8,11,14-27,29-31H2,2-6H3,(H,57,58)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,49+,50+,51-,52+,53+/m1/s1 | PDB
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| 0.760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151072
((4R)-4-[(1S,2S,5R,6R,7R,9R,10R,11S,14R,15R,16S)-6-...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](CCCN(C)c5ccc(cc5)[C@H]5C[C@@]6(C)[C@@H](CC[C@@]6(O)C#C)[C@@H]6CCC7=CC(=O)CCC7=C56)[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |t:44,51| Show InChI InChI=1S/C54H75NO7/c1-7-54(62)25-22-41-38-17-13-33-27-35(56)16-18-36(33)49(38)39(30-52(41,54)4)32-11-14-34(15-12-32)55(6)26-8-9-37-43-28-46(58)50-42-20-19-40(31(2)10-21-48(60)61)53(42,5)47(59)29-44(50)51(43,3)24-23-45(37)57/h1,11-12,14-15,27,31,37-47,50,57-59,62H,8-10,13,16-26,28-30H2,2-6H3,(H,60,61)/t31-,37-,38+,39-,40-,41+,42+,43-,44+,45-,46-,47+,50+,51+,52+,53-,54+/m1/s1 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151067
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-5-[4-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)C(=O)CCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C56H78N2O7/c1-8-56(65)26-24-44-41-18-14-35-28-39(59)17-19-40(35)51(41)42(32-54(44,56)4)34-12-15-37(16-13-34)57(6)27-9-10-49(62)58(7)38-23-25-53(3)36(29-38)30-47(60)52-45-21-20-43(33(2)11-22-50(63)64)55(45,5)48(61)31-46(52)53/h1,12-13,15-16,28,33,36,38,41-48,52,60-61,65H,9-11,14,17-27,29-32H2,2-7H3,(H,63,64)/t33-,36+,38?,41+,42-,43-,44+,45+,46+,47-,48+,52+,53+,54+,55-,56+/m1/s1 | PDB
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| 0.960 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151063
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50410188
(CHEMBL2096708)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39+,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/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 |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151068
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[3-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:60,67| Show InChI InChI=1S/C54H75NO7/c1-7-54(61)24-22-43-40-16-12-34-27-37(56)15-17-39(34)49(40)41(31-52(43,54)4)33-10-13-36(14-11-33)55(6)25-8-26-62-38-21-23-51(3)35(28-38)29-46(57)50-44-19-18-42(32(2)9-20-48(59)60)53(44,5)47(58)30-45(50)51/h1,10-11,13-14,27,32,35,38,40-47,50,57-58,61H,8-9,12,15-26,28-31H2,2-6H3,(H,59,60)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,50+,51+,52+,53-,54+/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 |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151068
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[3-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:60,67| Show InChI InChI=1S/C54H75NO7/c1-7-54(61)24-22-43-40-16-12-34-27-37(56)15-17-39(34)49(40)41(31-52(43,54)4)33-10-13-36(14-11-33)55(6)25-8-26-62-38-21-23-51(3)35(28-38)29-46(57)50-44-19-18-42(32(2)9-20-48(59)60)53(44,5)47(58)30-45(50)51/h1,10-11,13-14,27,32,35,38,40-47,50,57-58,61H,8-9,12,15-26,28-31H2,2-6H3,(H,59,60)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,50+,51+,52+,53-,54+/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 |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50061077
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1 | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin A receptor |
J Med Chem 40: 3217-27 (1997)
Article DOI: 10.1021/jm970101g
BindingDB Entry DOI: 10.7270/Q2C24VJR |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151070
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9-({[({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4CC(O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC(=O)NCC(=O)N(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C54H72N2O9/c1-7-54(64)23-21-41-38-15-11-32-24-35(57)14-16-37(32)48(38)39(28-52(41,54)4)31-9-12-34(13-10-31)56(6)46(60)29-55-50(63)65-44-26-33-25-36(58)20-22-51(33,3)43-27-45(59)53(5)40(17-18-42(53)49(43)44)30(2)8-19-47(61)62/h1,9-10,12-13,24,30,33,36,38-45,49,58-59,64H,8,11,14-23,25-29H2,2-6H3,(H,55,63)(H,61,62)/t30-,33+,36?,38+,39-,40-,41+,42+,43+,44-,45+,49+,51+,52+,53-,54+/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 |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151073
((2S)-4-({4-[(10S,11S,14R,15S,17R)-14-ethynyl-14-hy...)Show SMILES C[C@H](CCC(=O)N[C@@H](CCC(=O)N(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |t:36,43| Show InChI InChI=1S/C56H76N2O9/c1-7-56(67)25-23-42-39-15-11-33-26-36(59)14-16-38(33)50(39)40(30-54(42,56)4)32-9-12-35(13-10-32)58(6)49(64)21-19-45(52(65)66)57-48(63)20-8-31(2)41-17-18-43-51-44(29-47(62)55(41,43)5)53(3)24-22-37(60)27-34(53)28-46(51)61/h1,9-10,12-13,26,31,34,37,39-47,51,60-62,67H,8,11,14-25,27-30H2,2-6H3,(H,57,63)(H,65,66)/t31-,34+,37-,39+,40-,41-,42+,43+,44+,45+,46-,47+,51+,53+,54+,55-,56+/m1/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151071
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9-({[2-(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4CC(O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC(=O)NCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C54H74N2O8/c1-7-54(63)23-21-42-39-15-11-33-26-36(57)14-16-38(33)48(39)40(30-52(42,54)4)32-9-12-35(13-10-32)56(6)25-24-55-50(62)64-45-28-34-27-37(58)20-22-51(34,3)44-29-46(59)53(5)41(17-18-43(53)49(44)45)31(2)8-19-47(60)61/h1,9-10,12-13,26,31,34,37,39-46,49,58-59,63H,8,11,14-25,27-30H2,2-6H3,(H,55,62)(H,60,61)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,51+,52+,53-,54+/m1/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151067
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-5-[4-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)C(=O)CCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C56H78N2O7/c1-8-56(65)26-24-44-41-18-14-35-28-39(59)17-19-40(35)51(41)42(32-54(44,56)4)34-12-15-37(16-13-34)57(6)27-9-10-49(62)58(7)38-23-25-53(3)36(29-38)30-47(60)52-45-21-20-43(33(2)11-22-50(63)64)55(45,5)48(61)31-46(52)53/h1,12-13,15-16,28,33,36,38,41-48,52,60-61,65H,9-11,14,17-27,29-32H2,2-7H3,(H,63,64)/t33-,36+,38?,41+,42-,43-,44+,45+,46+,47-,48+,52+,53+,54+,55-,56+/m1/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151074
(CHEMBL364368 | N-[4-((2R,8S,13S,14S,17R)-17-Ethyny...)Show SMILES CN(C(C)=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:27,34| Show InChI InChI=1S/C29H33NO3/c1-5-29(33)15-14-26-24-12-8-20-16-22(32)11-13-23(20)27(24)25(17-28(26,29)3)19-6-9-21(10-7-19)30(4)18(2)31/h1,6-7,9-10,16,24-26,33H,8,11-15,17H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1 | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151069
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-({[2-(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC(=O)NCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C54H74N2O8/c1-7-54(63)23-21-42-39-15-11-33-26-36(57)14-16-38(33)48(39)40(30-52(42,54)4)32-9-12-35(13-10-32)56(6)25-24-55-50(62)64-37-20-22-51(3)34(27-37)28-45(58)49-43-18-17-41(31(2)8-19-47(60)61)53(43,5)46(59)29-44(49)51/h1,9-10,12-13,26,31,34,37,39-46,49,58-59,63H,8,11,14-25,27-30H2,2-6H3,(H,55,62)(H,60,61)/t31-,34+,37?,39+,40-,41-,42+,43+,44+,45-,46+,49+,51+,52+,53-,54+/m1/s1 | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50410187
(CHEMBL2096804)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39-,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50151065
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dih...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)S(=O)(=O)CCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:64,71| Show InChI InChI=1S/C55H78N2O8S/c1-8-55(63)25-23-44-41-17-13-35-28-39(58)16-18-40(35)50(41)42(32-53(44,55)4)34-11-14-37(15-12-34)56(6)26-9-27-66(64,65)57(7)38-22-24-52(3)36(29-38)30-47(59)51-45-20-19-43(33(2)10-21-49(61)62)54(45,5)48(60)31-46(51)52/h1,11-12,14-15,28,33,36,38,41-48,51,59-60,63H,9-10,13,16-27,29-32H2,2-7H3,(H,61,62)/t33-,36+,38?,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human progesterone receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Rattus norvegicus (rat)) | BDBM13792
(2-{[2-(3-aminopiperidin-1-yl)-5-methyl-4,6-dioxo-1...)Show SMILES CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O Show InChI InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3 | PDB
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| 2 | -49.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Abbott Laboratories
| Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas... |
Bioorg Med Chem Lett 16: 6226-30 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.024
BindingDB Entry DOI: 10.7270/Q2MP51H4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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