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Compile Data Set for Download or QSAR

Found 889 hits with Last Name = 'favreau' and Initial = 'l'   
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
HRH3


(GUINEA PIG)
BDBM50325449
PNG
(1-(2-(piperidin-1-yl)ethyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCCCC2)c1=O
Show InChI InChI=1S/C31H42N6O2/c38-30(26-10-18-34(19-11-26)24-25-8-14-32-15-9-25)35-20-12-27(13-21-35)37-29-7-3-2-6-28(29)36(31(37)39)23-22-33-16-4-1-5-17-33/h2-3,6-9,14-15,26-27H,1,4-5,10-13,16-24H2
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175828
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Fc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23FN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305990
PNG
(CHEMBL596388 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H23ClF4N2O6S3/c1-2-20(14-27-37(33,34)21(24,25)26)9-11-28(12-10-20)36(31,32)18-8-7-15(22)13-19(18)35(29,30)17-6-4-3-5-16(17)23/h3-8,13,27H,2,9-12,14H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325450
PNG
(1-(2-(dimethylamino)ethyl)-3-(1-(1-(pyridin-4-ylme...)
Show SMILES CN(C)CCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H38N6O2/c1-30(2)19-20-33-25-5-3-4-6-26(25)34(28(33)36)24-11-17-32(18-12-24)27(35)23-9-15-31(16-10-23)21-22-7-13-29-14-8-22/h3-8,13-14,23-24H,9-12,15-21H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325465
PNG
(1-benzyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C31H35N5O2/c37-30(26-12-18-33(19-13-26)22-25-10-16-32-17-11-25)34-20-14-27(15-21-34)36-29-9-5-4-8-28(29)35(31(36)38)23-24-6-2-1-3-7-24/h1-11,16-17,26-27H,12-15,18-23H2
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325466
PNG
(1-(3-(dimethylamino)propyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES CN(C)CCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H40N6O2/c1-31(2)16-5-17-34-26-6-3-4-7-27(26)35(29(34)37)25-12-20-33(21-13-25)28(36)24-10-18-32(19-11-24)22-23-8-14-30-15-9-23/h3-4,6-9,14-15,24-25H,5,10-13,16-22H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325460
PNG
(1-(4-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1ccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)cc1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-8-6-24(7-9-28)23-36-29-4-2-3-5-30(29)37(32(36)39)27-14-20-35(21-15-27)31(38)26-12-18-34(19-13-26)22-25-10-16-33-17-11-25/h2-11,16-17,26-27H,12-15,18-23H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325461
PNG
(1-(3-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1cccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)c1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-6-4-5-25(21-28)23-36-29-7-2-3-8-30(29)37(32(36)39)27-13-19-35(20-14-27)31(38)26-11-17-34(18-12-26)22-24-9-15-33-16-10-24/h2-10,15-16,21,26-27H,11-14,17-20,22-23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305989
PNG
(CHEMBL596387 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-19(13-26-36(32,33)20(23,24)25)8-10-27(11-9-19)35(30,31)17-7-6-14(21)12-18(17)34(28,29)16-5-3-2-4-15(16)22/h2-7,12,26H,8-11,13H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175833
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1ccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C18H23ClN4O/c19-15-1-3-16(4-2-15)22-18(24)7-10-23-8-5-14(6-9-23)11-17-12-20-13-21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325473
PNG
(1-isobutyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-...)
Show SMILES CC(C)Cn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H37N5O2/c1-21(2)19-32-25-5-3-4-6-26(25)33(28(32)35)24-11-17-31(18-12-24)27(34)23-9-15-30(16-10-23)20-22-7-13-29-14-8-22/h3-8,13-14,21,23-24H,9-12,15-20H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325448
PNG
(1-(2-morpholinoethyl)-3-(1-(1-(pyridin-4-ylmethyl)...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C30H40N6O3/c37-29(25-7-13-33(14-8-25)23-24-5-11-31-12-6-24)34-15-9-26(10-16-34)36-28-4-2-1-3-27(28)35(30(36)38)18-17-32-19-21-39-22-20-32/h1-6,11-12,25-26H,7-10,13-23H2
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325469
PNG
(1-(2-isopropoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)...)
Show SMILES CC(C)OCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H39N5O3/c1-22(2)37-20-19-33-26-5-3-4-6-27(26)34(29(33)36)25-11-17-32(18-12-25)28(35)24-9-15-31(16-10-24)21-23-7-13-30-14-8-23/h3-8,13-14,22,24-25H,9-12,15-21H2,1-2H3
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306002
PNG
(CHEMBL595705 | N-(6-(5-chloro-2-(4-methoxyphenylsu...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1/C21H22ClF3N2O7S3/c1-34-15-3-5-16(6-4-15)35(28,29)17-7-2-14(22)12-18(17)36(30,31)27-10-8-20(9-11-27)13-19(20)26-37(32,33)21(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211605
PNG
((S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...)
Show SMILES C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/s2
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HRH3


(GUINEA PIG)
BDBM50325467
PNG
(1-(3-ethoxypropyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES CCOCCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H39N5O3/c1-2-37-21-5-16-33-26-6-3-4-7-27(26)34(29(33)36)25-12-19-32(20-13-25)28(35)24-10-17-31(18-11-24)22-23-8-14-30-15-9-23/h3-4,6-9,14-15,24-25H,2,5,10-13,16-22H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325462
PNG
(1-(4-chlorobenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES Clc1ccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)cc1
Show InChI InChI=1S/C31H34ClN5O2/c32-26-7-5-23(6-8-26)22-36-28-3-1-2-4-29(28)37(31(36)39)27-13-19-35(20-14-27)30(38)25-11-17-34(18-12-25)21-24-9-15-33-16-10-24/h1-10,15-16,25,27H,11-14,17-22H2
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306008
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(...)
Show SMILES FC(F)(F)Oc1ccc(c(c1)S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccn1
Show InChI InChI=1/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325472
PNG
(1-(2-hydroxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)pip...)
Show SMILES OCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C26H33N5O3/c32-18-17-30-23-3-1-2-4-24(23)31(26(30)34)22-9-15-29(16-10-22)25(33)21-7-13-28(14-8-21)19-20-5-11-27-12-6-20/h1-6,11-12,21-22,32H,7-10,13-19H2
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0.950n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/s2
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50177543
PNG
(1-(3-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-y...)
Show SMILES C(COc1cccc(CN2CCCCC2)c1)CN1CCC(Cc2cnc[nH]2)CC1
Show InChI InChI=1S/C24H36N4O/c1-2-10-28(11-3-1)19-22-6-4-7-24(17-22)29-15-5-12-27-13-8-21(9-14-27)16-23-18-25-20-26-23/h4,6-7,17-18,20-21H,1-3,5,8-16,19H2,(H,25,26)
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1n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from guinea pig histamine H3 receptor


Bioorg Med Chem Lett 16: 989-94 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.087
BindingDB Entry DOI: 10.7270/Q2SJ1K5X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317058
PNG
(CHEMBL1097351 | N-((1S,2S)-1-((R)-4-(5-chlorothiop...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1/C32H37ClF2N4O6S2/c1-19-10-21(15-22(11-19)32(42)39-8-3-4-25(39)18-45-2)31(41)37-26(14-20-12-23(34)16-24(35)13-20)30(40)27-17-38(9-7-36-27)47(43,44)29-6-5-28(33)46-29/h5-6,10-13,15-16,25-27,30,36,40H,3-4,7-9,14,17-18H2,1-2H3,(H,37,41)/t25-,26+,27-,30+/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317060
PNG
(CHEMBL1097353 | N-((1S,2S)-1-((R)-4-(benzylsulfony...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1/C35H42F2N4O6S/c1-23-13-26(18-27(14-23)35(44)41-11-6-9-30(41)21-47-2)34(43)39-31(17-25-15-28(36)19-29(37)16-25)33(42)32-20-40(12-10-38-32)48(45,46)22-24-7-4-3-5-8-24/h3-5,7-8,13-16,18-19,30-33,38,42H,6,9-12,17,20-22H2,1-2H3,(H,39,43)/t30-,31+,32-,33+/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317027
PNG
(CHEMBL1097321 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14-26(20-27)34(43)39-31(19-25-17-28(36)21-29(37)18-25)33(42)32-22-41(13-10-38-32)47(45,46)30-9-7-8-23(3)16-30/h7-9,14-18,20-21,31-33,38,42H,5-6,10-13,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317050
PNG
(1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O)c1ccccc1
Show InChI InChI=1/C40H45F2N5O7S2/c1-26-9-8-12-35(17-26)56(53,54)46-15-13-43-37(25-46)38(48)36(20-28-18-32(41)24-33(42)19-28)45-40(50)31-21-30(39(49)44-27(2)29-10-4-3-5-11-29)22-34(23-31)47-14-6-7-16-55(47,51)52/h3-5,8-12,17-19,21-24,27,36-38,43,48H,6-7,13-16,20,25H2,1-2H3,(H,44,49)(H,45,50)/t27-,36+,37-,38+/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317051
PNG
(CHEMBL1097345 | N-[(1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O
Show InChI InChI=1/C33H41F2N5O6S2/c1-3-36-27-17-24(18-28(20-27)40-10-4-5-12-47(40,43)44)33(42)38-30(16-23-14-25(34)19-26(35)15-23)32(41)31-21-39(11-9-37-31)48(45,46)29-8-6-7-22(2)13-29/h6-8,13-15,17-20,30-32,36-37,41H,3-5,9-12,16,21H2,1-2H3,(H,38,42)/t30-,31+,32-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317052
PNG
(CHEMBL1097346 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N(C)S(C)(=O)=O
Show InChI InChI=1/C31H39F2N5O6S2/c1-5-34-25-15-22(16-26(18-25)37(3)45(4,41)42)31(40)36-28(14-21-12-23(32)17-24(33)13-21)30(39)29-19-38(10-9-35-29)46(43,44)27-8-6-7-20(2)11-27/h6-8,11-13,15-18,28-30,34-35,39H,5,9-10,14,19H2,1-4H3,(H,36,40)/t28-,29+,30-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317055
PNG
(CHEMBL1097348 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1
Show InChI InChI=1/C34H40F2N4O6S/c1-22-13-24(18-25(14-22)34(43)40-11-6-7-28(40)21-46-2)33(42)38-30(17-23-15-26(35)19-27(36)16-23)32(41)31-20-39(12-10-37-31)47(44,45)29-8-4-3-5-9-29/h3-5,8-9,13-16,18-19,28,30-32,37,41H,6-7,10-12,17,20-21H2,1-2H3,(H,38,42)/t28-,30+,31-,32+/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398683
PNG
(CHEMBL2178147)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)C(=O)c1cccc(F)c1
Show InChI InChI=1/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398688
PNG
(CHEMBL2178715)
Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317056
PNG
(CHEMBL1097349 | N-((1S,2S)-1-((R)-4-(3-chloropheny...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1/C34H39ClF2N4O6S/c1-21-11-23(16-24(12-21)34(44)41-9-4-6-28(41)20-47-2)33(43)39-30(15-22-13-26(36)18-27(37)14-22)32(42)31-19-40(10-8-38-31)48(45,46)29-7-3-5-25(35)17-29/h3,5,7,11-14,16-18,28,30-32,38,42H,4,6,8-10,15,19-20H2,1-2H3,(H,39,43)/t28-,30+,31-,32+/s2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306000
PNG
(CHEMBL596133 | N-(6-(5-chloro-2-(2-fluorophenylsul...)
Show SMILES CS(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1/C20H22ClFN2O6S3/c1-31(25,26)23-19-13-20(19)8-10-24(11-9-20)33(29,30)18-12-14(21)6-7-17(18)32(27,28)16-5-3-2-4-15(16)22/h2-7,12,19,23H,8-11,13H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306017
PNG
(CHEMBL604704 | N-((1R,5S,6s)-3-(4-chloro-2-(2-fluo...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@@H]2NS(=O)(=O)C(F)(F)F
Show InChI InChI=1/C18H15ClF4N2O6S3/c19-10-5-6-15(16(7-10)32(26,27)14-4-2-1-3-13(14)20)33(28,29)25-8-11-12(9-25)17(11)24-34(30,31)18(21,22)23/h1-7,11-12,17,24H,8-9H2/t11-,12+,17+
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306007
PNG
(CHEMBL592896 | N-(6-(5-chloro-2-(pyridin-2-ylsulfo...)
Show SMILES FC(F)(F)S(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccn1
Show InChI InChI=1/C19H19ClF3N3O6S3/c20-13-4-5-14(33(27,28)17-3-1-2-8-24-17)15(11-13)34(29,30)26-9-6-18(7-10-26)12-16(18)25-35(31,32)19(21,22)23/h1-5,8,11,16,25H,6-7,9-10,12H2
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175833
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1ccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C18H23ClN4O/c19-15-1-3-16(4-2-15)22-18(24)7-10-23-8-5-14(6-9-23)11-17-12-20-13-21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,22,24)
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1.70n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/s2
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306016
PNG
(CHEMBL596579 | N-(6-(4-chloro-2-(2-fluorophenylsul...)
Show SMILES Fc1ccccc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1/C20H19ClF4N2O6S3/c21-13-5-6-16(17(11-13)34(28,29)15-4-2-1-3-14(15)22)35(30,31)27-9-7-19(8-10-27)12-18(19)26-36(32,33)20(23,24)25/h1-6,11,18,26H,7-10,12H2
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325470
PNG
(1-(2-ethoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)pipe...)
Show SMILES CCOCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H37N5O3/c1-2-36-20-19-32-25-5-3-4-6-26(25)33(28(32)35)24-11-17-31(18-12-24)27(34)23-9-15-30(16-10-23)21-22-7-13-29-14-8-22/h3-8,13-14,23-24H,2,9-12,15-21H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175828
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Fc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23FN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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1.90n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175836
PNG
(CHEMBL200643 | N-(3-(4-((1H-imidazol-4-yl)methyl)p...)
Show SMILES Clc1cccc(NCCCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H25ClN4/c19-16-3-1-4-17(12-16)21-7-2-8-23-9-5-15(6-10-23)11-18-13-20-14-22-18/h1,3-4,12-15,21H,2,5-11H2,(H,20,22)
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2n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398684
PNG
(CHEMBL2178146)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1cccc(F)c1)c1cc(cs1)-c1ccc(F)c(c1)C#N
Show InChI InChI=1/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19-,25-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398678
PNG
(CHEMBL2178152)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1
Show InChI InChI=1/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317057
PNG
(CHEMBL1097350 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccn1
Show InChI InChI=1/C33H39F2N5O6S/c1-21-12-23(17-24(13-21)33(43)40-10-5-6-27(40)20-46-2)32(42)38-28(16-22-14-25(34)18-26(35)15-22)31(41)29-19-39(11-9-36-29)47(44,45)30-7-3-4-8-37-30/h3-4,7-8,12-15,17-18,27-29,31,36,41H,5-6,9-11,16,19-20H2,1-2H3,(H,38,42)/t27-,28+,29-,31+/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317059
PNG
(CHEMBL1097352 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1/C32H40F2N6O6S/c1-20-9-22(14-23(10-20)32(43)40-7-4-5-26(40)18-46-3)31(42)37-27(13-21-11-24(33)15-25(34)12-21)30(41)28-16-39(8-6-35-28)47(44,45)29-17-38(2)19-36-29/h9-12,14-15,17,19,26-28,30,35,41H,4-8,13,16,18H2,1-3H3,(H,37,42)/t26-,27+,28-,30+/s2
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175846
PNG
(4-((1H-imidazol-4-yl)methyl)-1-(3-(3-chlorophenoxy...)
Show SMILES Clc1cccc(OCCCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H24ClN3O/c19-16-3-1-4-18(12-16)23-10-2-7-22-8-5-15(6-9-22)11-17-13-20-14-21-17/h1,3-4,12-15H,2,5-11H2,(H,20,21)
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2n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
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