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Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'ramage' and Initial = 'p'   
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
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 0.600n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20606
PNG
((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r|
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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n/an/a 4n/a 3.10n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 6n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES [H][C@]1(CC(=O)N(C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,28+,29-,30+/m1/s1
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n/an/a<10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 10n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a<10n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 12n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20606
PNG
((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phe...)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1 |r|
Show InChI InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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n/an/a 13n/a 24n/an/an/a25



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16049
PNG
((4S)-4-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C43H66N8O14/c1-21(2)18-29(48-41(62)30(20-32(45)52)49-42(63)35(22(3)4)51-39(60)27(44)14-16-33(53)54)36(57)25-12-9-13-26(25)38(59)46-23(5)37(58)47-28(15-17-34(55)56)40(61)50-31(43(64)65)19-24-10-7-6-8-11-24/h6-8,10-11,21-23,25-31,35-36,57H,9,12-20,44H2,1-5H3,(H2,45,52)(H,46,59)(H,47,58)(H,48,62)(H,49,63)(H,50,61)(H,51,60)(H,53,54)(H,55,56)(H,64,65)/t23-,25+,26+,27-,28-,29-,30-,31-,35-,36-/m0/s1
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n/an/a 16n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20586
PNG
(2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2
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n/an/a 19n/a 16.5n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 22n/a 2.40n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 24n/an/an/an/an/a25



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16055
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H63N5O6S/c1-10-11-16-35-34(45)29(22(6)7)39-31(42)25-14-12-13-24(25)30(41)27(18-20(2)3)38-32(43)26(15-17-46-9)37-33(44)28(19-21(4)5)36-23(8)40/h20-22,24-30,41H,10-19H2,1-9H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 25n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1
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Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 28n/an/an/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20611
PNG
(1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phe...)
Show SMILES CCN1CCN(CC1C)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C28H33N3O/c1-3-29-17-18-30(20-21(29)2)24-11-9-22(10-12-24)28-27-14-13-26(32)19-23(27)15-16-31(28)25-7-5-4-6-8-25/h4-14,19,21,28,32H,3,15-18,20H2,1-2H3
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n/an/a 38n/a 64n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16051
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17+,18-,19-,20-,23-,24-/m0/s1
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n/an/a 39n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16050
PNG
((2S)-2-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
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n/an/a 40n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16057
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
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n/an/a 56n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16050
PNG
((2S)-2-[(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C |r|
Show InChI InChI=1S/C34H57N7O13/c1-15(2)13-22(28(47)18-7-6-8-19(18)30(49)37-17(5)29(48)38-21(34(53)54)10-12-26(45)46)39-32(51)23(14-24(36)42)40-33(52)27(16(3)4)41-31(50)20(35)9-11-25(43)44/h15-23,27-28,47H,6-14,35H2,1-5H3,(H2,36,42)(H,37,49)(H,38,48)(H,39,51)(H,40,52)(H,41,50)(H,43,44)(H,45,46)(H,53,54)/t17-,18+,19+,20-,21-,22-,23-,27-,28-/m0/s1
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n/an/a 60n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16056
PNG
((1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-aceta...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C29H54N4O5S/c1-8-9-14-30-27(36)22-12-10-11-21(22)26(35)24(16-18(2)3)33-28(37)23(13-15-39-7)32-29(38)25(17-19(4)5)31-20(6)34/h18-19,21-26,35H,8-17H2,1-7H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)/t21-,22-,23+,24+,25+,26+/m1/s1
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n/an/a 60n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20609
PNG
(1-(4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}phe...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(cc1)N1CCN2CCCCC2C1
Show InChI InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2
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n/an/a 63n/a 23.2n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20610
PNG
(1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-...)
Show SMILES CC1CN(CCN1C)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C27H31N3O/c1-20-19-29(17-16-28(20)2)23-10-8-21(9-11-23)27-26-13-12-25(31)18-22(26)14-15-30(27)24-6-4-3-5-7-24/h3-13,18,20,27,31H,14-17,19H2,1-2H3
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n/an/a 69n/a 34.9n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16060
PNG
((2R,3R)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES [H][C@]1(CC(=O)N(C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C34H62N6O7S/c1-11-12-14-35-33(46)28(21(6)7)39-34(47)29-23(18-27(42)40(29)9)30(43)25(16-19(2)3)38-31(44)24(13-15-48-10)37-32(45)26(17-20(4)5)36-22(8)41/h19-21,23-26,28-30,43H,11-18H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,47)/t23-,24+,25+,26+,28+,29-,30+/m1/s1
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n/an/a 70n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20619
PNG
(2-(3-hydroxyphenyl)-1-{4-[4-(propan-2-yl)piperazin...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1cccc(O)c1
Show InChI InChI=1S/C28H33N3O2/c1-20(2)29-14-16-30(17-15-29)23-8-6-21(7-9-23)28-27-11-10-26(33)18-22(27)12-13-31(28)24-4-3-5-25(32)19-24/h3-11,18-20,28,32-33H,12-17H2,1-2H3
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n/an/a 83n/a 18n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20615
PNG
(2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)ph...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(F)cc1
Show InChI InChI=1S/C27H29FN2O/c1-29-15-12-20(13-16-29)19-2-4-21(5-3-19)27-26-11-10-25(31)18-22(26)14-17-30(27)24-8-6-23(28)7-9-24/h2-11,18,20,27,31H,12-17H2,1H3
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n/an/a 87n/a 46.1n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16052
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
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n/an/a 90n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16048
PNG
((4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C27H48N6O10/c1-12(2)9-17(19(34)10-14(5)23(38)30-15(6)27(42)43)31-25(40)18(11-20(29)35)32-26(41)22(13(3)4)33-24(39)16(28)7-8-21(36)37/h12-19,22,34H,7-11,28H2,1-6H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,42,43)/t14-,15+,16+,17+,18+,19+,22+/m1/s1
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n/an/a 98n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20614
PNG
(1-[4-(1-methylpiperidin-4-yl)phenyl]-2-phenyl-1,2,...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C27H30N2O/c1-28-16-13-21(14-17-28)20-7-9-22(10-8-20)27-26-12-11-25(30)19-23(26)15-18-29(27)24-5-3-2-4-6-24/h2-12,19,21,27,30H,13-18H2,1H3
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n/an/a 106n/a 46.6n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20617
PNG
(2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)p...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1cccc(O)c1
Show InChI InChI=1S/C27H30N2O2/c1-28-14-11-20(12-15-28)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-29(27)23-3-2-4-24(30)18-23/h2-10,17-18,20,27,30-31H,11-16H2,1H3
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n/an/a 108n/a 31n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20620
PNG
(2-(3-hydroxyphenyl)-1-{4-[4-(2-methylpropyl)pipera...)
Show SMILES CC(C)CN1CCN(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1cccc(O)c1
Show InChI InChI=1S/C29H35N3O2/c1-21(2)20-30-14-16-31(17-15-30)24-8-6-22(7-9-24)29-28-11-10-27(34)18-23(28)12-13-32(29)25-4-3-5-26(33)19-25/h3-11,18-19,21,29,33-34H,12-17,20H2,1-2H3
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n/an/a 119n/a 31.5n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20621
PNG
(1-{4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl}-...)
Show SMILES Oc1cccc(c1)N1CCc2cc(O)ccc2C1c1ccc(cc1)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C29H33N3O2/c33-26-3-1-2-25(19-26)32-13-12-23-18-27(34)10-11-28(23)29(32)22-6-8-24(9-7-22)31-16-14-30(15-17-31)20-21-4-5-21/h1-3,6-11,18-19,21,29,33-34H,4-5,12-17,20H2
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n/an/a 122n/an/an/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20622
PNG
(1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hyd...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1cccc(O)c1)c1ccc(cc1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C30H35N3O2/c34-27-7-3-6-26(21-27)33-15-14-23-20-28(35)12-13-29(23)30(33)22-8-10-25(11-9-22)32-18-16-31(17-19-32)24-4-1-2-5-24/h3,6-13,20-21,24,30,34-35H,1-2,4-5,14-19H2
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n/an/a 123n/a 19.6n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16059
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(3S,4R)-4-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CN(CC)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C35H64N6O7S/c1-11-13-15-36-34(47)29(22(7)8)40-33(46)28-24(19-41(12-2)35(28)48)30(43)26(17-20(3)4)39-31(44)25(14-16-49-10)38-32(45)27(18-21(5)6)37-23(9)42/h20-22,24-30,43H,11-19H2,1-10H3,(H,36,47)(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t24-,25+,26+,27+,28-,29+,30+/m1/s1
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n/an/a 130n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20612
PNG
(1-[4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]-2-phe...)
Show SMILES CCC1CN(CCN1C)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C28H33N3O/c1-3-23-20-30(18-17-29(23)2)24-11-9-21(10-12-24)28-27-14-13-26(32)19-22(27)15-16-31(28)25-7-5-4-6-8-25/h4-14,19,23,28,32H,3,15-18,20H2,1-2H3
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n/an/a 162n/a 512n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20616
PNG
(2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)ph...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1cccc(F)c1
Show InChI InChI=1S/C27H29FN2O/c1-29-14-11-20(12-15-29)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-30(27)24-4-2-3-23(28)18-24/h2-10,17-18,20,27,31H,11-16H2,1H3
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n/an/a 163n/a 153n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20618
PNG
(2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)p...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1cccc(O)c1
Show InChI InChI=1S/C26H29N3O2/c1-27-13-15-28(16-14-27)21-7-5-19(6-8-21)26-25-10-9-24(31)17-20(25)11-12-29(26)22-3-2-4-23(30)18-22/h2-10,17-18,26,30-31H,11-16H2,1H3
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n/an/a 169n/a 18.2n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20611
PNG
(1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phe...)
Show SMILES CCN1CCN(CC1C)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C28H33N3O/c1-3-29-17-18-30(20-21(29)2)24-11-9-22(10-12-24)28-27-14-13-26(32)19-23(27)15-16-31(28)25-7-5-4-6-8-25/h4-14,19,21,28,32H,3,15-18,20H2,1-2H3
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n/an/a 173n/a 399n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20623
PNG
(1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydr...)
Show SMILES Oc1cccc(c1)N1CCc2cc(O)ccc2C1c1ccc(cc1)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C31H37N3O2/c35-28-8-4-7-27(22-28)34-16-15-24-21-29(36)13-14-30(24)31(34)23-9-11-26(12-10-23)33-19-17-32(18-20-33)25-5-2-1-3-6-25/h4,7-14,21-22,25,31,35-36H,1-3,5-6,15-20H2
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n/an/a 177n/a 21.8n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20613
PNG
(1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C26H29N3O/c1-27-15-17-28(18-16-27)22-9-7-20(8-10-22)26-25-12-11-24(30)19-21(25)13-14-29(26)23-5-3-2-4-6-23/h2-12,19,26,30H,13-18H2,1H3
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n/an/a 185n/a 55n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16054
PNG
((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C32H59N5O6S/c1-9-10-15-33-29(40)21(6)34-30(41)24-13-11-12-23(24)28(39)26(17-19(2)3)37-31(42)25(14-16-44-8)36-32(43)27(18-20(4)5)35-22(7)38/h19-21,23-28,39H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,38)(H,36,43)(H,37,42)/t21-,23+,24+,25-,26-,27-,28-/m0/s1
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n/an/a 185n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
beta-Secretase (BACE-1)


(Homo sapiens (Human))
BDBM16053
PNG
((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...)
Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1
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n/an/a 190n/an/an/an/a4.522



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20615
PNG
(2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)ph...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(F)cc1
Show InChI InChI=1S/C27H29FN2O/c1-29-15-12-20(13-16-29)19-2-4-21(5-3-19)27-26-11-10-25(31)18-22(26)14-17-30(27)24-8-6-23(28)7-9-24/h2-11,18,20,27,31H,12-17H2,1H3
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n/an/a 239n/a 162n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20609
PNG
(1-(4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}phe...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(cc1)N1CCN2CCCCC2C1
Show InChI InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2
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n/an/a 252n/a 98n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 260n/a 341n/an/an/a25



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20614
PNG
(1-[4-(1-methylpiperidin-4-yl)phenyl]-2-phenyl-1,2,...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1S/C27H30N2O/c1-28-16-13-21(14-17-28)20-7-9-22(10-8-20)27-26-12-11-25(30)19-23(26)15-18-29(27)24-5-3-2-4-6-24/h2-12,19,21,27,30H,13-18H2,1H3
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n/an/a 266n/a 464n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16061
PNG
((2R,3S)-3-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4...)
Show SMILES [H][C@]1(CCO[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Show InChI InChI=1S/C33H61N5O7S/c1-10-11-14-34-32(43)27(21(6)7)38-33(44)29-23(12-15-45-29)28(40)25(17-19(2)3)37-30(41)24(13-16-46-9)36-31(42)26(18-20(4)5)35-22(8)39/h19-21,23-29,40H,10-18H2,1-9H3,(H,34,43)(H,35,39)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26-,27-,28-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 280n/an/an/an/an/a25



Universite de Montreal at Succursale Centre-Ville



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


J Med Chem 48: 5175-90 (2005)


Article DOI: 10.1021/jm050142+
BindingDB Entry DOI: 10.7270/Q2WM1BPC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20584
PNG
(1-(4-fluorophenyl)-2-phenyl-1,2,3,4-tetrahydroisoq...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H18FNO/c22-17-8-6-15(7-9-17)21-20-11-10-19(24)14-16(20)12-13-23(21)18-4-2-1-3-5-18/h1-11,14,21,24H,12-13H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 285n/an/an/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
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