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Compile Data Set for Download or QSAR

Found 1677 hits with Last Name = 'wrobel' and Initial = 'j'   
Target
(Institution)
LigandTarget
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
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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0.550n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1D receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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1.10n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50243700
PNG
(4-(2-(4-(2-(trifluoromethyl)-1H-benzo[d]imidazol-4...)
Show SMILES FC(F)(F)c1nc2c(cccc2[nH]1)N1CCN(CCOc2cccc3[nH]c(=S)[nH]c23)CC1
Show InChI InChI=1S/C21H21F3N6OS/c22-21(23,24)19-25-13-3-1-5-15(17(13)27-19)30-9-7-29(8-10-30)11-12-31-16-6-2-4-14-18(16)28-20(32)26-14/h1-6H,7-12H2,(H,25,27)(H2,26,28,32)
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2.80n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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19n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50066523
PNG
(2,2,4-Trimethyl-6-(3-nitro-phenyl)-1,2-dihydro-qui...)
Show SMILES CC1=CC(C)(C)Nc2ccc(cc12)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H18N2O2/c1-12-11-18(2,3)19-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)20(21)22/h4-11,19H,1-3H3
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20n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105572
PNG
(1-Benzyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoimida...)
Show SMILES [O-][N+](=O)c1cccc(c1)-[c-]1ccc2nc(=[SH+])n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C20H14N3O2S/c24-23(25)17-8-4-7-15(11-17)16-9-10-18-19(12-16)22(20(26)21-18)13-14-5-2-1-3-6-14/h1-12H,13H2/q-1/p+1
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30n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1B receptor


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105564
PNG
(6-(3-Chloro-phenyl)-3H-benzothiazol-2-one | CHEMBL...)
Show SMILES Clc1cccc(c1)-c1ccc2[nH]c(=O)sc2c1
Show InChI InChI=1S/C13H8ClNOS/c14-10-3-1-2-8(6-10)9-4-5-11-12(7-9)17-13(16)15-11/h1-7H,(H,15,16)
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127n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105561
PNG
(1-Benzyl-6-(3-chloro-phenyl)-1,3-dihydro-benzoimid...)
Show SMILES Clc1cccc(c1)-c1ccc2[nH]c(=S)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C20H15ClN2S/c21-17-8-4-7-15(11-17)16-9-10-18-19(12-16)23(20(24)22-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)
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150n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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230n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


Bioorg Med Chem 16: 6617-40 (2008)

More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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330n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human neurokinin NK2 receptor


J Med Chem 52: 2148-52 (2009)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105566
PNG
(6-(3-Nitro-phenyl)-3H-benzothiazol-2-one | CHEMBL3...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc2[n-]c(=[OH+])sc2c1
Show InChI InChI=1S/C13H8N2O3S/c16-13-14-11-5-4-9(7-12(11)19-13)8-2-1-3-10(6-8)15(17)18/h1-7H,(H,14,16)
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332n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105563
PNG
(1-Benzyl-6-(3-chloro-phenyl)-1,3-dihydro-benzoimid...)
Show SMILES Clc1cccc(c1)-c1ccc2[nH]c(=O)n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C20H15ClN2O/c21-17-8-4-7-15(11-17)16-9-10-18-19(12-16)23(20(24)22-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)
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521n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105565
PNG
(6-(3-Chloro-phenyl)-1-isopropyl-1,3-dihydro-benzoi...)
Show SMILES CC(C)n1c2cc(ccc2[nH]c1=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C16H15ClN2O/c1-10(2)19-15-9-12(6-7-14(15)18-16(19)20)11-4-3-5-13(17)8-11/h3-10H,1-2H3,(H,18,20)
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525n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105560
PNG
(1-Isopropyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoim...)
Show SMILES CC(C)n1c2c[c-](ccc2nc1=[OH+])-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H14N3O3/c1-10(2)18-15-9-12(6-7-14(15)17-16(18)20)11-4-3-5-13(8-11)19(21)22/h3-10H,1-2H3/q-1/p+1
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525n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105562
PNG
(1-Benzyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoimida...)
Show SMILES [O-][N+](=O)c1cccc(c1)-[c-]1ccc2nc(=[OH+])n(Cc3ccccc3)c2c1
Show InChI InChI=1S/C20H14N3O3/c24-20-21-18-10-9-16(15-7-4-8-17(11-15)23(25)26)12-19(18)22(20)13-14-5-2-1-3-6-14/h1-12H,13H2/q-1/p+1
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714n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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850n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human histamine H2 receptor


J Med Chem 52: 2148-52 (2009)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105559
PNG
(1-Benzyl-5-(3-chloro-phenyl)-1,3-dihydro-benzoimid...)
Show SMILES Clc1cccc(c1)-c1ccc2n(Cc3ccccc3)c(=O)[nH]c2c1
Show InChI InChI=1S/C20H15ClN2O/c21-17-8-4-7-15(11-17)16-9-10-19-18(12-16)22-20(24)23(19)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)
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3.13E+3n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105567
PNG
(1-Benzyl-5-(3-nitro-phenyl)-1,3-dihydro-benzoimida...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cc[c-]2n(Cc3ccccc3)c(=[OH+])nc2c1
Show InChI InChI=1S/C20H14N3O3/c24-20-21-18-12-16(15-7-4-8-17(11-15)23(25)26)9-10-19(18)22(20)13-14-5-2-1-3-6-14/h1-12H,13H2/q-1/p+1
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>1.00E+4n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50105568
PNG
(1-Methyl-6-(3-nitro-phenyl)-1,3-dihydro-benzoimida...)
Show SMILES Cn1c2c[c-](ccc2nc1=[OH+])-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H10N3O3/c1-16-13-8-10(5-6-12(13)15-14(16)18)9-3-2-4-11(7-9)17(19)20/h2-8H,1H3/q-1/p+1
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>1.00E+4n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity towards progesterone receptor was measured


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell lin...


Bioorg Med Chem Lett 12: 3487-90 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.130n/an/an/an/an/an/a



Women's Health Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line


J Med Chem 45: 4379-82 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells


Bioorg Med Chem Lett 18: 5015-7 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells


Bioorg Med Chem 16: 6589-600 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line


Bioorg Med Chem Lett 12: 787-90 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase


J Med Chem 51: 1861-73 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.300n/an/an/an/an/an/a



Women's Health Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity against the Progesterone Receptor (PR)


J Med Chem 45: 4379-82 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50375423
PNG
(ASOPRISNIL)
Show SMILES COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(CN=O)cc1)OC
Show InChI InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,23-25H,8-13,15-17H2,1-3H3/t23-,24+,25-,27-,28+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay


Bioorg Med Chem Lett 22: 7119-22 (2012)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.300n/an/an/an/an/an/a



Women's Health Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity against progesterone receptor (PR) using PRE-luciferase plasmid co-transfected CV-1 cells


J Med Chem 45: 4379-82 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50375423
PNG
(ASOPRISNIL)
Show SMILES COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(CN=O)cc1)OC
Show InChI InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,23-25H,8-13,15-17H2,1-3H3/t23-,24+,25-,27-,28+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor by cellular reporter gene assay


Bioorg Med Chem Lett 22: 7119-22 (2012)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells


Bioorg Med Chem Lett 11: 2747-50 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50219260
PNG
(5-(3-cyclopentyl-2-thioxo-2,3-dihydro-1H-benzimida...)
Show SMILES Cn1c(ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1)C#N
Show InChI InChI=1S/C18H18N4S/c1-21-14(11-19)7-9-16(21)12-6-8-15-17(10-12)22(18(23)20-15)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,23)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to cytosolic PR in T47D cells by competition binding assay


Bioorg Med Chem 15: 6556-64 (2007)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50375821
PNG
(TANAPROGET)
Show SMILES Cn1c(ccc1-c1ccc2NC(=S)OC(C)(C)c2c1)C#N
Show InChI InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
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n/an/a 0.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay


J Med Chem 51: 1861-73 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK3/JAK1


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 0.5n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at cloned glucocorticoid receptor-ligand binding domain expressed in african green monkey COS7 cells by GAL4 luciferase reporter ...


Bioorg Med Chem 16: 6589-600 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at human GR ligand binding domain expressed in african green monkey COS7 cells in presence of Dexamethasone by Gal4 hybrid assay


J Med Chem 51: 1861-73 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay


J Med Chem 51: 1861-73 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay


Bioorg Med Chem Lett 18: 5015-7 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50306072
PNG
(2-isobutyl-1-(3-(3-(methylsulfonyl)phenoxy)phenyl)...)
Show SMILES CC(C)Cc1nc2c(cccc2n1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N2O3S/c1-16(2)13-23-29-24-21(25(26,27)28)11-6-12-22(24)30(23)17-7-4-8-18(14-17)33-19-9-5-10-20(15-19)34(3,31)32/h4-12,14-16H,13H2,1-3H3
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n/an/a 0.800n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 526-30 (2010)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
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
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n/an/a 0.800n/an/an/an/an/an/a



Women's Health Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity against the Glucocorticoid Receptor (GR)


J Med Chem 45: 4379-82 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50378590
PNG
(CHEMBL611735)
Show SMILES CS(=O)(=O)c1cccc(Oc2cccc(c2)-c2c(Cc3ccccc3)nc3c(cccn23)C(F)(F)F)c1
Show InChI InChI=1S/C28H21F3N2O3S/c1-37(34,35)23-13-6-12-22(18-23)36-21-11-5-10-20(17-21)26-25(16-19-8-3-2-4-9-19)32-27-24(28(29,30)31)14-7-15-33(26)27/h2-15,17-18H,16H2,1H3
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n/an/a 0.810n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 521-5 (2010)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50305075
PNG
(3-benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES CS(=O)(=O)c1cccc(Oc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)c1
Show InChI InChI=1S/C30H22F3NO3S/c1-38(35,36)25-13-6-12-24(18-25)37-23-11-5-10-21(17-23)28-22(16-20-8-3-2-4-9-20)19-34-29-26(28)14-7-15-27(29)30(31,32)33/h2-15,17-19H,16H2,1H3
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n/an/a 0.920n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD


Bioorg Med Chem Lett 20: 209-12 (2010)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM50305077
PNG
(3-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)16-6-3-7-17(12-16)31-18-8-4-9-19(13-18)32(2,29)30/h3-14H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method


Bioorg Med Chem Lett 20: 689-93 (2010)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50305077
PNG
(3-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)16-6-3-7-17(12-16)31-18-8-4-9-19(13-18)32(2,29)30/h3-14H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 526-30 (2010)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50306070
PNG
(2-isopropyl-1-(3-(3-(methylsulfonyl)phenoxy)phenyl...)
Show SMILES CC(C)c1nc2c(cccc2n1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N2O3S/c1-15(2)23-28-22-20(24(25,26)27)11-6-12-21(22)29(23)16-7-4-8-17(13-16)32-18-9-5-10-19(14-18)33(3,30)31/h4-15H,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 526-30 (2010)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50305077
PNG
(3-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)16-6-3-7-17(12-16)31-18-8-4-9-19(13-18)32(2,29)30/h3-14H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha LBD


Bioorg Med Chem Lett 20: 521-5 (2010)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50305077
PNG
(3-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8...)
Show SMILES Cc1cnc2c(cccc2c1-c1cccc(Oc2cccc(c2)S(C)(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)16-6-3-7-17(12-16)31-18-8-4-9-19(13-18)32(2,29)30/h3-14H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD


Bioorg Med Chem Lett 20: 209-12 (2010)

More data for this
Ligand-Target Pair
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