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Compile Data Set for Download or QSAR

Found 607 hits with Last Name = 'solvibile' and Initial = 'w'   
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
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309834
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((7-chloro-1H-indol-...)
Show SMILES Clc1cccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c12
Show InChI InChI=1S/C24H26ClN3O/c25-22-5-3-4-19-10-14-27(23(19)22)16-18-6-8-20(9-7-18)24(29)28-15-11-21(17-28)26-12-1-2-13-26/h3-10,14,21H,1-2,11-13,15-17H2/t21-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309848
PNG
((R)-1,3'-bipyrrolidin-1'-yl(4-((2-methyl-1H-benzo[...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N1CC[C@H](C1)N1CCCC1
Show InChI InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m1/s1
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309847
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((2-methyl-1H-benzo[...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N1CC[C@@H](C1)N1CCCC1
Show InChI InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m0/s1
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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309837
PNG
(1,3'-bipyrrolidin-1'-yl(4-((2-phenyl-1H-benzo[d]im...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C29H30N4O/c34-29(32-19-16-25(21-32)31-17-6-7-18-31)24-14-12-22(13-15-24)20-33-27-11-5-4-10-26(27)30-28(33)23-8-2-1-3-9-23/h1-5,8-15,25H,6-7,16-21H2
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309845
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazo...)
Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m0/s1
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309851
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((1H-indol-1-yl)meth...)
Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1)c1ccc(Cn2ccc3ccccc23)cc1
Show InChI InChI=1S/C24H27N3O/c28-24(27-16-12-22(18-27)25-13-3-4-14-25)21-9-7-19(8-10-21)17-26-15-11-20-5-1-2-6-23(20)26/h1-2,5-11,15,22H,3-4,12-14,16-18H2/t22-/m0/s1
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15n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309843
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-methyl-1H...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(C)nc3ccccc23)cc1
Show InChI InChI=1S/C22H26N4O/c1-16-23-20-6-4-5-7-21(20)26(16)14-17-8-10-18(11-9-17)22(27)25-13-12-19(15-25)24(2)3/h4-11,19H,12-15H2,1-3H3
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17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50309834
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((7-chloro-1H-indol-...)
Show SMILES Clc1cccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c12
Show InChI InChI=1S/C24H26ClN3O/c25-22-5-3-4-19-10-14-27(23(19)22)16-18-6-8-20(9-7-18)24(29)28-15-11-21(17-28)26-12-1-2-13-26/h3-10,14,21H,1-2,11-13,15-17H2/t21-/m0/s1
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21.7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to rat histamine H3 receptor


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309844
PNG
(1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2
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23n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309846
PNG
((R)-1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazo...)
Show SMILES O=C(N1CC[C@H](C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m1/s1
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27n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309839
PNG
((S)-(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-pheny...)
Show SMILES CN(C)[C@H]1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21/h3-15,23H,16-19H2,1-2H3/t23-/m0/s1
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65n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309836
PNG
((3-(ethyl(methyl)amino)pyrrolidin-1-yl)(4-((2-phen...)
Show SMILES CCN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C28H30N4O/c1-3-30(2)24-17-18-31(20-24)28(33)23-15-13-21(14-16-23)19-32-26-12-8-7-11-25(26)29-27(32)22-9-5-4-6-10-22/h4-16,24H,3,17-20H2,1-2H3
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91n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309835
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-phenyl-1H...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21/h3-15,23H,16-19H2,1-2H3
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100n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309853
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((5-chloro-1H-indol-...)
Show SMILES Clc1ccc2n(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)ccc2c1
Show InChI InChI=1S/C24H26ClN3O/c25-21-7-8-23-20(15-21)9-13-27(23)16-18-3-5-19(6-4-18)24(29)28-14-10-22(17-28)26-11-1-2-12-26/h3-9,13,15,22H,1-2,10-12,14,16-17H2/t22-/m0/s1
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130n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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140n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-2 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309852
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((6-chloro-1H-indol-...)
Show SMILES Clc1ccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c2c1
Show InChI InChI=1S/C24H26ClN3O/c25-21-8-7-19-9-13-27(23(19)15-21)16-18-3-5-20(6-4-18)24(29)28-14-10-22(17-28)26-11-1-2-12-26/h3-9,13,15,22H,1-2,10-12,14,16-17H2/t22-/m0/s1
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150n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
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180n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-2 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309841
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-(pyridin-...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccn2)cc1
Show InChI InChI=1S/C26H27N5O/c1-29(2)21-14-16-30(18-21)26(32)20-12-10-19(11-13-20)17-31-24-9-4-3-7-22(24)28-25(31)23-8-5-6-15-27-23/h3-13,15,21H,14,16-18H2,1-2H3
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235n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
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240n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-1 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309842
PNG
((4-((1H-benzo[d]imidazol-1-yl)methyl)phenyl)(3-(di...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C21H24N4O/c1-23(2)18-11-12-24(14-18)21(26)17-9-7-16(8-10-17)13-25-15-22-19-5-3-4-6-20(19)25/h3-10,15,18H,11-14H2,1-2H3
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390n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309849
PNG
(1,3'-bipyrrolidin-1'-yl(3-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1cccc(Cn2cnc3ccccc23)c1
Show InChI InChI=1S/C23H26N4O/c28-23(26-13-10-20(16-26)25-11-3-4-12-25)19-7-5-6-18(14-19)15-27-17-24-21-8-1-2-9-22(21)27/h1-2,5-9,14,17,20H,3-4,10-13,15-16H2
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400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309840
PNG
((R)-(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-pheny...)
Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21/h3-15,23H,16-19H2,1-2H3/t23-/m1/s1
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440n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309838
PNG
((3-((2-hydroxyethyl)(methyl)amino)pyrrolidin-1-yl)...)
Show SMILES CN(CCO)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C28H30N4O2/c1-30(17-18-33)24-15-16-31(20-24)28(34)23-13-11-21(12-14-23)19-32-26-10-6-5-9-25(26)29-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-20H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50309850
PNG
(1,3'-bipyrrolidin-1'-yl(2-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccccc1Cn1cnc2ccccc12
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-19(16-26)25-12-5-6-13-25)20-8-2-1-7-18(20)15-27-17-24-21-9-3-4-10-22(21)27/h1-4,7-10,17,19H,5-6,11-16H2
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4.00E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)

More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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6.60E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-1 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM50157485
PNG
(4-[1-isopropyl-7-(trifluoromethyl)-1H-indazol-3-yl...)
Show SMILES CC(C)n1nc(-c2ccc(O)cc2)c2cccc(c12)C(F)(F)F
Show InChI InChI=1S/C17H15F3N2O/c1-10(2)22-16-13(4-3-5-14(16)17(18,19)20)15(21-22)11-6-8-12(23)9-7-11/h3-10,23H,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription


J Med Chem 47: 6435-8 (2004)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50119183
PNG
(1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-prop...)
Show SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)COc2ccc(O)cc2)CC1
Show InChI InChI=1S/C30H46N4O6S/c1-2-3-4-5-6-7-18-32-30(37)33-25-8-14-29(15-9-25)41(38,39)34-19-16-24(17-20-34)21-31-22-27(36)23-40-28-12-10-26(35)11-13-28/h8-15,24,27,31,35-36H,2-7,16-23H2,1H3,(H2,32,33,37)/t27-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Compound was tested for the antagonistic activity against Beta-2 adrenergic receptor


Bioorg Med Chem Lett 12: 2957-61 (2002)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352863
PNG
(CHEMBL1824141)
Show SMILES CCCCn1cc(cn1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H23N7O/c1-3-4-8-28-13-18(12-25-28)21(19(29)27(2)20(22)26-21)17-7-5-6-15(9-17)16-10-23-14-24-11-16/h5-7,9-14H,3-4,8H2,1-2H3,(H2,22,26)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352875
PNG
(CHEMBL1824344)
Show SMILES CCCCn1cc(cn1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C22H23FN6O/c1-3-4-11-29-14-17(13-26-29)22(20(30)28(2)21(24)27-22)16-8-5-7-15(12-16)18-9-6-10-25-19(18)23/h5-10,12-14H,3-4,11H2,1-2H3,(H2,24,27)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352852
PNG
(CHEMBL1824145)
Show SMILES CCn1cc(cn1)[C@@]1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C20H19FN6O/c1-3-27-12-15(11-24-27)20(18(28)26(2)19(22)25-20)14-7-4-6-13(10-14)16-8-5-9-23-17(16)21/h4-12H,3H2,1-2H3,(H2,22,25)/t20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329546
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCF
Show InChI InChI=1S/C20H16F3N3O2/c1-26-17(27)20(25-19(26)24,14-7-9-16(10-8-14)28-18(22)23)15-6-2-4-13(12-15)5-3-11-21/h2,4,6-10,12,18H,11H2,1H3,(H2,24,25)/t20-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329547
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(4-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCCF
Show InChI InChI=1S/C21H18F3N3O2/c1-27-18(28)21(26-20(27)25,15-8-10-17(11-9-15)29-19(23)24)16-7-4-6-14(13-16)5-2-3-12-22/h4,6-11,13,19H,3,12H2,1H3,(H2,25,26)/t21-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329565
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3,...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(OCCC(F)F)c1
Show InChI InChI=1S/C20H19F4N3O3/c1-27-17(28)20(26-19(27)25,12-5-7-14(8-6-12)30-18(23)24)13-3-2-4-15(11-13)29-10-9-16(21)22/h2-8,11,16,18H,9-10H2,1H3,(H2,25,26)/t20-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329556
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(6-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCCCCO
Show InChI InChI=1S/C23H23F2N3O3/c1-28-20(30)23(27-22(28)26,17-10-12-19(13-11-17)31-21(24)25)18-9-6-8-16(15-18)7-4-2-3-5-14-29/h6,8-13,15,21,29H,2-3,5,14H2,1H3,(H2,26,27)/t23-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352854
PNG
(CHEMBL1824361)
Show SMILES CCC(=O)c1cc(cs1)[C@@]1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C22H19FN4O2S/c1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23/h4-12H,3H2,1-2H3,(H2,24,26)/t22-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329558
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-flu...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1ccc(F)c(OCCCF)c1
Show InChI InChI=1S/C20H19F4N3O3/c1-27-17(28)20(26-19(27)25,12-3-6-14(7-4-12)30-18(23)24)13-5-8-15(22)16(11-13)29-10-2-9-21/h3-8,11,18H,2,9-10H2,1H3,(H2,25,26)/t20-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329517
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(2-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C22H17F3N4O2/c1-29-19(30)22(28-21(29)26,14-7-9-16(10-8-14)31-20(24)25)15-5-2-4-13(12-15)17-6-3-11-27-18(17)23/h2-12,20H,1H3,(H2,26,28)/t22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329554
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(4-...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(c1)C#CCCO
Show InChI InChI=1S/C21H19F2N3O3/c1-26-18(28)21(25-20(26)24,15-8-10-17(11-9-15)29-19(22)23)16-7-4-6-14(13-16)5-2-3-12-27/h4,6-11,13,19,27H,3,12H2,1H3,(H2,24,25)/t21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329571
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-flu...)
Show SMILES COCC#Cc1cc(ccc1F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H18F3N3O3/c1-27-18(28)21(26-20(27)25,14-5-8-16(9-6-14)30-19(23)24)15-7-10-17(22)13(12-15)4-3-11-29-2/h5-10,12,19H,11H2,1-2H3,(H2,25,26)/t21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329568
PNG
((R)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)...)
Show SMILES COCC#Cc1cc(ccc1F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)c(C)c1
Show InChI InChI=1S/C22H20F3N3O3/c1-13-11-15(7-9-18(13)31-20(24)25)22(19(29)28(2)21(26)27-22)16-6-8-17(23)14(12-16)5-4-10-30-3/h6-9,11-12,20H,10H2,1-3H3,(H2,26,27)/t22-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352884
PNG
(CHEMBL1824353)
Show SMILES CCC(=O)c1cc(cs1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H19N5O2S/c1-3-17(27)18-8-16(11-29-18)21(19(28)26(2)20(22)25-21)15-6-4-5-13(7-15)14-9-23-12-24-10-14/h4-12H,3H2,1-2H3,(H2,22,25)
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352849
PNG
(CHEMBL1824360)
Show SMILES CCC(=O)c1cc(cs1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C22H19FN4O2S/c1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23/h4-12H,3H2,1-2H3,(H2,24,26)
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n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM50157496
PNG
(4-[1-(2,5-dichlorophenyl)-6-hydroxy-1H-indazol-3-y...)
Show SMILES Oc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c3cc(O)ccc23)c(O)c1
Show InChI InChI=1S/C19H12Cl2N2O3/c20-10-1-6-15(21)17(7-10)23-16-8-11(24)2-4-13(16)19(22-23)14-5-3-12(25)9-18(14)26/h1-9,24-26H
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n/an/a 15n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription


J Med Chem 47: 6435-8 (2004)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50352872
PNG
(CHEMBL1824341)
Show SMILES CC(C)CCn1cc(cn1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C23H25FN6O/c1-15(2)9-11-30-14-18(13-27-30)23(21(31)29(3)22(25)28-23)17-7-4-6-16(12-17)19-8-5-10-26-20(19)24/h4-8,10,12-15H,9,11H2,1-3H3,(H2,25,28)
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM50352872
PNG
(CHEMBL1824341)
Show SMILES CC(C)CCn1cc(cn1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C23H25FN6O/c1-15(2)9-11-30-14-18(13-27-30)23(21(31)29(3)22(25)28-23)17-7-4-6-16(12-17)19-8-5-10-26-20(19)24/h4-8,10,12-15H,9,11H2,1-3H3,(H2,25,28)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM50157483
PNG
(4-(1-cyclopentyl-7-fluoro-1H-indazol-3-yl)phenol |...)
Show SMILES Oc1ccc(cc1)-c1nn(C2CCCC2)c2c(F)cccc12
Show InChI InChI=1S/C18H17FN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2
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n/an/a 18n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription


J Med Chem 47: 6435-8 (2004)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM50157488
PNG
(4-(7-chloro-1-cyclopentyl-1H-indazol-3-yl)phenol |...)
Show SMILES Oc1ccc(cc1)-c1nn(C2CCCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C18H17ClN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2
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n/an/a 18n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription


J Med Chem 47: 6435-8 (2004)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50329555
PNG
((R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-((R...)
Show SMILES C[C@@H](O)C#Cc1cccc(c1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H19F2N3O3/c1-13(27)6-7-14-4-3-5-16(12-14)21(18(28)26(2)20(24)25-21)15-8-10-17(11-9-15)29-19(22)23/h3-5,8-13,19,27H,1-2H3,(H2,24,25)/t13-,21-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM50352847
PNG
(CHEMBL1824358)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccsc1
Show InChI InChI=1S/C20H18N4O2S/c1-24-18(25)20(23-19(24)21,16-6-7-27-12-16)15-5-3-4-13(8-15)14-9-17(26-2)11-22-10-14/h3-12H,1-2H3,(H2,21,23)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
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