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Compile Data Set for Download or QSAR

Found 88 hits with Last Name = 'pio' and Initial = 'ba'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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0.200n/an/an/a 5.10n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18561
PNG
(6-alkyl, 7-amino-2-quinolinone, 11c | 7-amino-6-pr...)
Show SMILES CCCc1cc2c(cc(=O)[nH]c2cc1N)C(F)(F)F
Show InChI InChI=1S/C13H13F3N2O/c1-2-3-7-4-8-9(13(14,15)16)5-12(19)18-11(8)6-10(7)17/h4-6H,2-3,17H2,1H3,(H,18,19)
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9n/a 19n/a 83n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18538
PNG
(8-ethyl-4-(trifluoromethyl)-1H,2H,6H,7H,8H,9H-pyri...)
Show SMILES CCC1CCc2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N2O/c1-2-9-4-3-8-5-10-11(15(16,17)18)6-14(21)20-13(10)7-12(8)19-9/h5-7,9,19H,2-4H2,1H3,(H,20,21)
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11 -47.3 14n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18562
PNG
(6-alkyl, 7-amino-2-quinolinone, 11d (+/-) | 7-amin...)
Show SMILES CCC(C)c1cc2c(cc(=O)[nH]c2cc1N)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-3-7(2)8-4-9-10(14(15,16)17)5-13(20)19-12(9)6-11(8)18/h4-7H,3,18H2,1-2H3,(H,19,20)
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13n/a 14n/a 65n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18552
PNG
(7-[(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl...)
Show SMILES FC(F)(F)CNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C12H8F6N2O/c13-11(14,15)5-19-6-1-2-7-8(12(16,17)18)4-10(21)20-9(7)3-6/h1-4,19H,5H2,(H,20,21)
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15 -46.5 21n/a 905n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18571
PNG
(6-[(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl...)
Show SMILES FC(F)(F)CNc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C12H8F6N2O/c13-11(14,15)5-19-6-1-2-9-7(3-6)8(12(16,17)18)4-10(21)20-9/h1-4,19H,5H2,(H,20,21)
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16n/a 18n/a 108n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18560
PNG
(6-alkyl, 7-amino-2-quinolinone, 11b | 7-amino-6-et...)
Show SMILES CCc1cc2c(cc(=O)[nH]c2cc1N)C(F)(F)F
Show InChI InChI=1S/C12H11F3N2O/c1-2-6-3-7-8(12(13,14)15)4-11(18)17-10(7)5-9(6)16/h3-5H,2,16H2,1H3,(H,17,18)
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20n/a 23n/a 593n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18542
PNG
(7-(ethylamino)-4-(trifluoromethyl)-1,2-dihydroquin...)
Show SMILES CCNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C12H11F3N2O/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(18)17-10(8)5-7/h3-6,16H,2H2,1H3,(H,17,18)
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29 -44.8 35n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18557
PNG
(7-[ethyl(2,2,2-trifluoroethyl)amino]-4-(trifluorom...)
Show SMILES CCN(CC(F)(F)F)c1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C14H12F6N2O/c1-2-22(7-13(15,16)17)8-3-4-9-10(14(18,19)20)6-12(23)21-11(9)5-8/h3-6H,2,7H2,1H3,(H,21,23)
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30 -44.7 42n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18559
PNG
(6-alkyl, 7-amino-2-quinolinone, 11a | 7-amino-6-me...)
Show SMILES Cc1cc2c(cc(=O)[nH]c2cc1N)C(F)(F)F
Show InChI InChI=1S/C11H9F3N2O/c1-5-2-6-7(11(12,13)14)3-10(17)16-9(6)4-8(5)15/h2-4H,15H2,1H3,(H,16,17)
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30n/a 76n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18553
PNG
(7-[(2,2,3,3,3-pentafluoropropyl)amino]-4-(trifluor...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2cc(NCC(F)(F)C(F)(F)F)ccc12
Show InChI InChI=1S/C13H8F8N2O/c14-11(15,13(19,20)21)5-22-6-1-2-7-8(12(16,17)18)4-10(24)23-9(7)3-6/h1-4,22H,5H2,(H,23,24)
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36 -44.2 58n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18539
PNG
(7-(propylamino)-4-(trifluoromethyl)-1,2-dihydroqui...)
Show SMILES CCCNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C13H13F3N2O/c1-2-5-17-8-3-4-9-10(13(14,15)16)7-12(19)18-11(9)6-8/h3-4,6-7,17H,2,5H2,1H3,(H,18,19)
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37 -44.1 32n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18543
PNG
(7-(butylamino)-4-(trifluoromethyl)-1,2-dihydroquin...)
Show SMILES CCCCNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-2-3-6-18-9-4-5-10-11(14(15,16)17)8-13(20)19-12(10)7-9/h4-5,7-8,18H,2-3,6H2,1H3,(H,19,20)
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50 -43.3 67n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18575
PNG
(6-[(2,2-dimethylpropyl)amino]-4-(trifluoromethyl)-...)
Show SMILES CC(C)(C)CNc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C15H17F3N2O/c1-14(2,3)8-19-9-4-5-12-10(6-9)11(15(16,17)18)7-13(21)20-12/h4-7,19H,8H2,1-3H3,(H,20,21)
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56n/a 27n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18574
PNG
(6-[(2-methylpropyl)amino]-4-(trifluoromethyl)-1,2-...)
Show SMILES CC(C)CNc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-8(2)7-18-9-3-4-12-10(5-9)11(14(15,16)17)6-13(20)19-12/h3-6,8,18H,7H2,1-2H3,(H,19,20)
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59n/a 22n/a 404n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18545
PNG
(7-[(2-methylpropyl)amino]-4-(trifluoromethyl)-1,2-...)
Show SMILES CC(C)CNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-8(2)7-18-9-3-4-10-11(14(15,16)17)6-13(20)19-12(10)5-9/h3-6,8,18H,7H2,1-2H3,(H,19,20)
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65 -42.7 74n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18537
PNG
(8,8-dimethyl-4-(trifluoromethyl)-1H,2H,8H,9H-pyrid...)
Show SMILES CC1(C)Nc2cc3[nH]c(=O)cc(c3cc2C=C1)C(F)(F)F |c:17|
Show InChI InChI=1S/C15H13F3N2O/c1-14(2)4-3-8-5-9-10(15(16,17)18)6-13(21)19-12(9)7-11(8)20-14/h3-7,20H,1-2H3,(H,19,21)
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73 -42.4 27n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18573
PNG
(6-(cyclopentylamino)-4-(trifluoromethyl)-1,2-dihyd...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2ccc(NC3CCCC3)cc12
Show InChI InChI=1S/C15H15F3N2O/c16-15(17,18)12-8-14(21)20-13-6-5-10(7-11(12)13)19-9-3-1-2-4-9/h5-9,19H,1-4H2,(H,20,21)
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74n/a 42n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18572
PNG
(6-[(2,2,3,3,3-pentafluoropropyl)amino]-4-(trifluor...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2ccc(NCC(F)(F)C(F)(F)F)cc12
Show InChI InChI=1S/C13H8F8N2O/c14-11(15,13(19,20)21)5-22-6-1-2-9-7(3-6)8(12(16,17)18)4-10(24)23-9/h1-4,22H,5H2,(H,23,24)
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78n/a 17n/a 246n/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18544
PNG
(7-(propan-2-ylamino)-4-(trifluoromethyl)-1,2-dihyd...)
Show SMILES CC(C)Nc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C13H13F3N2O/c1-7(2)17-8-3-4-9-10(13(14,15)16)6-12(19)18-11(9)5-8/h3-7,17H,1-2H3,(H,18,19)
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79 -42.2 56n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18541
PNG
(7-(methylamino)-4-(trifluoromethyl)-1,2-dihydroqui...)
Show SMILES CNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C11H9F3N2O/c1-15-6-2-3-7-8(11(12,13)14)5-10(17)16-9(7)4-6/h2-5,15H,1H3,(H,16,17)
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83 -42.0 30n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18547
PNG
(7-[(2-methylbutan-2-yl)amino]-4-(trifluoromethyl)-...)
Show SMILES CCC(C)(C)Nc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C15H17F3N2O/c1-4-14(2,3)20-9-5-6-10-11(15(16,17)18)8-13(21)19-12(10)7-9/h5-8,20H,4H2,1-3H3,(H,19,21)
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110 -41.3 209n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18548
PNG
(7-[(2-methylbut-3-en-2-yl)amino]-4-(trifluoromethy...)
Show SMILES CC(C)(Nc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F)C=C
Show InChI InChI=1S/C15H15F3N2O/c1-4-14(2,3)20-9-5-6-10-11(15(16,17)18)8-13(21)19-12(10)7-9/h4-8,20H,1H2,2-3H3,(H,19,21)
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118 -41.1 122n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18546
PNG
(7-[(2,2-dimethylpropyl)amino]-4-(trifluoromethyl)-...)
Show SMILES CC(C)(C)CNc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C15H17F3N2O/c1-14(2,3)8-19-9-4-5-10-11(15(16,17)18)7-13(21)20-12(10)6-9/h4-7,19H,8H2,1-3H3,(H,20,21)
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134 -40.8 98n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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151n/a 162n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM18566
PNG
(6-alkyl, 7-alkylamino-2-quinolinone, 11h | 6-ethyl...)
Show SMILES CCc1cc2c(cc(=O)[nH]c2cc1NCC(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H12F6N2O/c1-2-7-3-8-9(14(18,19)20)4-12(23)22-11(8)5-10(7)21-6-13(15,16)17/h3-5,21H,2,6H2,1H3,(H,22,23)
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157n/a 216n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18549
PNG
(7-(cyclobutylamino)-4-(trifluoromethyl)-1,2-dihydr...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2cc(NC3CCC3)ccc12
Show InChI InChI=1S/C14H13F3N2O/c15-14(16,17)11-7-13(20)19-12-6-9(4-5-10(11)12)18-8-2-1-3-8/h4-8,18H,1-3H2,(H,19,20)
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161 -40.3 43n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18554
PNG
(7-(benzylamino)-4-(trifluoromethyl)-1,2-dihydroqui...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2cc(NCc3ccccc3)ccc12
Show InChI InChI=1S/C17H13F3N2O/c18-17(19,20)14-9-16(23)22-15-8-12(6-7-13(14)15)21-10-11-4-2-1-3-5-11/h1-9,21H,10H2,(H,22,23)
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163 -40.3 294n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18558
PNG
(7-[propyl(2,2,2-trifluoroethyl)amino]-4-(trifluoro...)
Show SMILES CCCN(CC(F)(F)F)c1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C15H14F6N2O/c1-2-5-23(8-14(16,17)18)9-3-4-10-11(15(19,20)21)7-13(24)22-12(10)6-9/h3-4,6-7H,2,5,8H2,1H3,(H,22,24)
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241n/a 549n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18540
PNG
(7-amino-4-(trifluoromethyl)-1,2-dihydroquinolin-2-...)
Show SMILES Nc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O/c11-10(12,13)7-4-9(16)15-8-3-5(14)1-2-6(7)8/h1-4H,14H2,(H,15,16)
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407 -37.9 28n/a 1.30E+3n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18556
PNG
(7-(diethylamino)-4-(trifluoromethyl)-1,2-dihydroqu...)
Show SMILES CCN(CC)c1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-3-19(4-2)9-5-6-10-11(14(15,16)17)8-13(20)18-12(10)7-9/h5-8H,3-4H2,1-2H3,(H,18,20)
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463 -37.6 591n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18563
PNG
(6-alkyl, 7-alkylamino-2-quinolinone, 11e | 6-methy...)
Show SMILES CCCNc1cc2[nH]c(=O)cc(c2cc1C)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-3-4-18-11-7-12-9(5-8(11)2)10(14(15,16)17)6-13(20)19-12/h5-7,18H,3-4H2,1-2H3,(H,19,20)
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641n/a 674n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18564
PNG
(6-alkyl, 7-alkylamino-2-quinolinone, 11f | 6-methy...)
Show SMILES CC(C)CNc1cc2[nH]c(=O)cc(c2cc1C)C(F)(F)F
Show InChI InChI=1S/C15H17F3N2O/c1-8(2)7-19-12-6-13-10(4-9(12)3)11(15(16,17)18)5-14(21)20-13/h4-6,8,19H,7H2,1-3H3,(H,20,21)
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650n/a 301n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18555
PNG
(7-(dimethylamino)-4-(trifluoromethyl)-1,2-dihydroq...)
Show SMILES CN(C)c1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F
Show InChI InChI=1S/C12H11F3N2O/c1-17(2)7-3-4-8-9(12(13,14)15)6-11(18)16-10(8)5-7/h3-6H,1-2H3,(H,16,18)
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761 -36.3 1.16E+3n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18565
PNG
(6-alkyl, 7-alkylamino-2-quinolinone, 11g | 6-ethyl...)
Show SMILES CCc1cc2c(cc(=O)[nH]c2cc1NC)C(F)(F)F
Show InChI InChI=1S/C13H13F3N2O/c1-3-7-4-8-9(13(14,15)16)5-12(19)18-11(8)6-10(7)17-2/h4-6,17H,3H2,1-2H3,(H,18,19)
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869n/a 504n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18550
PNG
(7-(cyclopentylamino)-4-(trifluoromethyl)-1,2-dihyd...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2cc(NC3CCCC3)ccc12
Show InChI InChI=1S/C15H15F3N2O/c16-15(17,18)12-8-14(21)20-13-7-10(5-6-11(12)13)19-9-3-1-2-4-9/h5-9,19H,1-4H2,(H,20,21)
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1.00E+3 -35.6 149n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18551
PNG
(7-(cyclohexylamino)-4-(trifluoromethyl)-1,2-dihydr...)
Show SMILES FC(F)(F)c1cc(=O)[nH]c2cc(NC3CCCCC3)ccc12
Show InChI InChI=1S/C16H17F3N2O/c17-16(18,19)13-9-15(22)21-14-8-11(6-7-12(13)14)20-10-4-2-1-3-5-10/h6-10,20H,1-5H2,(H,21,22)
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1.00E+3 -35.6 507n/an/an/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...


Bioorg Med Chem Lett 17: 1523-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.007
BindingDB Entry DOI: 10.7270/Q22J6950
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50152989
PNG
(3-(5-carbamoyl-3-(4-iodophenyl)-4,5,6,7-tetrahydro...)
Show SMILES NC(=O)OC(CN1CCN(CC1)c1ccccc1C#N)Cn1nc(c2CN(CCc12)C(N)=O)-c1ccc(I)cc1
Show InChI InChI=1S/C28H31IN8O3/c29-21-7-5-19(6-8-21)26-23-18-36(27(31)38)10-9-25(23)37(33-26)17-22(40-28(32)39)16-34-11-13-35(14-12-34)24-4-2-1-3-20(24)15-30/h1-8,22H,9-14,16-18H2,(H2,31,38)(H2,32,39)
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50182092
PNG
(4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50162828
PNG
(1-(1-(3-(3-(3,4-dichlorophenyl)-5-(methylsulfonyl)...)
Show SMILES Cn1c2ccccc2n(C2CCN(CCCn3nc(c4CN(CCc34)S(C)(=O)=O)-c3ccc(Cl)c(Cl)c3)CC2)c1=O
Show InChI InChI=1S/C29H34Cl2N6O3S/c1-33-26-6-3-4-7-27(26)37(29(33)38)21-10-15-34(16-11-21)13-5-14-36-25-12-17-35(41(2,39)40)19-22(25)28(32-36)20-8-9-23(30)24(31)18-20/h3-4,6-9,18,21H,5,10-17,19H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221229
PNG
(3-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2ccc(cc12)C#N)-c1ccc(cc1)C(F)(F)F |w:14.16|
Show InChI InChI=1S/C31H33F3N6O3S/c1-44(42,43)39-13-10-29-27(19-39)30(22-3-5-23(6-4-22)31(32,33)34)37-40(29)18-24(41)17-38-11-8-21(9-12-38)26-16-36-28-7-2-20(15-35)14-25(26)28/h2-7,14,16,21,24,36,41H,8-13,17-19H2,1H3
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n/an/a 21n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221228
PNG
(1-(4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2ccncc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H33F3N6O3S/c1-42(40,41)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)35-38(27)17-22(39)16-36-11-7-19(8-12-36)23-15-34-26-6-10-33-14-24(23)26/h2-6,10,14-15,19,22,34,39H,7-9,11-13,16-18H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221221
PNG
(CHEMBL397622 | ethyl 3-(1-(2-hydroxy-3-(5-(methyls...)
Show SMILES CCOC(=O)c1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(c5CN(CCc45)S(C)(=O)=O)-c4ccc(cc4)C(F)(F)F)CC3)c2c1 |w:17.17|
Show InChI InChI=1S/C33H38F3N5O5S/c1-3-46-32(43)23-6-9-29-26(16-23)27(17-37-29)21-10-13-39(14-11-21)18-25(42)19-41-30-12-15-40(47(2,44)45)20-28(30)31(38-41)22-4-7-24(8-5-22)33(34,35)36/h4-9,16-17,21,25,37,42H,3,10-15,18-20H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221219
PNG
(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2ncccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H33F3N6O3S/c1-42(40,41)37-14-10-26-25(18-37)27(20-4-6-21(7-5-20)29(30,31)32)35-38(26)17-22(39)16-36-12-8-19(9-13-36)24-15-34-28-23(24)3-2-11-33-28/h2-7,11,15,19,22,39H,8-10,12-14,16-18H2,1H3,(H,33,34)
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n/an/a 27n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221238
PNG
(1-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)-3-(5...)
Show SMILES COc1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(c5CN(CCc45)S(C)(=O)=O)-c4ccc(cc4)C(F)(F)F)CC3)c2c1 |w:14.14|
Show InChI InChI=1S/C31H36F3N5O4S/c1-43-24-7-8-28-25(15-24)26(16-35-28)20-9-12-37(13-10-20)17-23(40)18-39-29-11-14-38(44(2,41)42)19-27(29)30(36-39)21-3-5-22(6-4-21)31(32,33)34/h3-8,15-16,20,23,35,40H,9-14,17-19H2,1-2H3
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n/an/a 29n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221241
PNG
(1-(4-(6-chloro-1H-indol-3-yl)piperidin-1-yl)-3-(5-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2cc(Cl)ccc12)-c1ccc(cc1)C(F)(F)F |w:14.16|
Show InChI InChI=1S/C30H33ClF3N5O3S/c1-43(41,42)38-13-10-28-26(18-38)29(20-2-4-21(5-3-20)30(32,33)34)36-39(28)17-23(40)16-37-11-8-19(9-12-37)25-15-35-27-14-22(31)6-7-24(25)27/h2-7,14-15,19,23,35,40H,8-13,16-18H2,1H3
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n/an/a 29n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221230
PNG
(1-(4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2cnccc12)-c1ccc(cc1)C(F)(F)F |w:14.16|
Show InChI InChI=1S/C29H33F3N6O3S/c1-42(40,41)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)35-38(27)17-22(39)16-36-11-7-19(8-12-36)24-14-34-26-15-33-10-6-23(24)26/h2-6,10,14-15,19,22,34,39H,7-9,11-13,16-18H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221225
PNG
(1-(4-(7-chloro-1H-indol-3-yl)piperidin-1-yl)-3-(5-...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1c[nH]c2c(Cl)cccc12)-c1ccc(cc1)C(F)(F)F |w:14.16|
Show InChI InChI=1S/C30H33ClF3N5O3S/c1-43(41,42)38-14-11-27-25(18-38)28(20-5-7-21(8-6-20)30(32,33)34)36-39(27)17-22(40)16-37-12-9-19(10-13-37)24-15-35-29-23(24)3-2-4-26(29)31/h2-8,15,19,22,35,40H,9-14,16-18H2,1H3
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n/an/a 34n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221227
PNG
(CHEMBL396600 | N-ethyl-6-fluoro-3-(1-(3-(5-(methyl...)
Show SMILES CCNC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C33H37F4N5O3S2/c1-3-38-32(43)31-29(25-10-9-24(34)19-28(25)46-31)21-11-16-40(17-12-21)14-4-15-42-27-13-18-41(47(2,44)45)20-26(27)30(39-42)22-5-7-23(8-6-22)33(35,36)37/h5-10,19,21H,3-4,11-18,20H2,1-2H3,(H,38,43)
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n/an/a 37n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221223
PNG
(1-(4-(5-chloro-2-methyl-1H-indol-3-yl)piperidin-1-...)
Show SMILES Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC(O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1 |w:16.18|
Show InChI InChI=1S/C31H35ClF3N5O3S/c1-19-29(25-15-23(32)7-8-27(25)36-19)20-9-12-38(13-10-20)16-24(41)17-40-28-11-14-39(44(2,42)43)18-26(28)30(37-40)21-3-5-22(6-4-21)31(33,34)35/h3-8,15,20,24,36,41H,9-14,16-18H2,1-2H3
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n/an/a 37n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
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