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Compile Data Set for Download or QSAR

Found 862 hits with Last Name = 'wagner' and Initial = 'e'   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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2.09n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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4.47n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
CCR5/mu opioid receptor complex


(Homo sapiens (Human))
BDBM50124940
PNG
((2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4'-methyl-[1,4'...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCCCC1
Show InChI InChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
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5.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay


Bioorg Med Chem Lett 13: 705-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01062-4
BindingDB Entry DOI: 10.7270/Q26H4GRT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419322
PNG
(CHEMBL1910386)
Show SMILES Fc1ccc(Cn2c(NC3CCN(CCN4CCN(CC4)C(=O)c4cc5ccccc5[nH]4)CC3)nc3ccccc23)cc1
Show InChI InChI=1S/C34H38FN7O/c35-27-11-9-25(10-12-27)24-42-32-8-4-3-7-30(32)38-34(42)36-28-13-15-39(16-14-28)17-18-40-19-21-41(22-20-40)33(43)31-23-26-5-1-2-6-29(26)37-31/h1-12,23,28,37H,13-22,24H2,(H,36,38)
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5.5n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419326
PNG
(CHEMBL1910381)
Show SMILES COc1ccc(CN(CCN(C)CCN2CCN(CC2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C31H38N6O2/c1-34(16-20-37(30-9-5-6-14-32-30)24-25-10-12-27(39-2)13-11-25)15-17-35-18-21-36(22-19-35)31(38)29-23-26-7-3-4-8-28(26)33-29/h3-14,23,33H,15-22,24H2,1-2H3
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7.08n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50299277
PNG
(2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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12n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50017674
PNG
((2-Benzhydryloxy-ethyl)-dimethyl-amine | 2-(benzhy...)
Show SMILES CN(C)CCOC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
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14.8n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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18.6n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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21n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50124940
PNG
((2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4'-methyl-[1,4'...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCCCC1
Show InChI InChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
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48n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay


Bioorg Med Chem Lett 13: 705-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01062-4
BindingDB Entry DOI: 10.7270/Q26H4GRT
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50299279
PNG
(4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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81n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
CCR5/mu opioid receptor complex


(Homo sapiens (Human))
BDBM50124940
PNG
((2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4'-methyl-[1,4'...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCCCC1
Show InChI InChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
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93n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay


Bioorg Med Chem Lett 13: 705-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01062-4
BindingDB Entry DOI: 10.7270/Q26H4GRT
More data for this
Ligand-Target Pair
CCR5/mu opioid receptor complex


(Homo sapiens (Human))
BDBM50124940
PNG
((2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4'-methyl-[1,4'...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCCCC1
Show InChI InChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
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98n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay


Bioorg Med Chem Lett 13: 705-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01062-4
BindingDB Entry DOI: 10.7270/Q26H4GRT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419325
PNG
(CHEMBL1910382)
Show SMILES COc1ccc(CN(CCN(C)CCN2CCN(CC2)C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C31H37ClN6O2/c1-35(14-18-38(30-5-3-4-12-33-30)23-24-6-9-27(40-2)10-7-24)13-15-36-16-19-37(20-17-36)31(39)29-22-25-21-26(32)8-11-28(25)34-29/h3-12,21-22,34H,13-20,23H2,1-2H3
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100n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50133020
PNG
((1H-Indol-2-yl)-(4-methyl-piperazin-1-yl)-methanon...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3
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138n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50299278
PNG
(3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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161n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419329
PNG
(CHEMBL1910378)
Show SMILES COc1ccc(CN(CCN2CCN(CC2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C28H31N5O2/c1-35-24-11-9-22(10-12-24)21-33(27-8-4-5-13-29-27)19-16-31-14-17-32(18-15-31)28(34)26-20-23-6-2-3-7-25(23)30-26/h2-13,20,30H,14-19,21H2,1H3
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170n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419323
PNG
(CHEMBL1910385)
Show SMILES COc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(cc3c2)C(=O)N2CCN(C)CC2)c2ccccn2)cc1
Show InChI InChI=1/C33H43N7O2/c1-25(35-28-10-13-30-27(21-28)22-31(36-30)33(41)39-18-15-37(2)16-19-39)23-38(3)17-20-40(32-7-5-6-14-34-32)24-26-8-11-29(42-4)12-9-26/h5-14,21-22,25,35-36H,15-20,23-24H2,1-4H3
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214n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419330
PNG
(CHEMBL1910383)
Show SMILES O=C(N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C28H29N3O2/c32-28(26-21-24-13-7-8-14-25(24)29-26)31-17-15-30(16-18-31)19-20-33-27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,21,27,29H,15-20H2
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224n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50179353
PNG
((1H-benzoimidazol-2-yl)(4-methylpiperazin-1-yl)met...)
Show SMILES CN1CCN(CC1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-16-6-8-17(9-7-16)13(18)12-14-10-4-2-3-5-11(10)15-12/h2-5H,6-9H2,1H3,(H,14,15)
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288n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419324
PNG
(CHEMBL1910384)
Show SMILES COc1ccc(CN(CCN[C@H]2CCN(C2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1/C28H31N5O2/c1-35-24-11-9-21(10-12-24)19-32(27-8-4-5-14-30-27)17-15-29-23-13-16-33(20-23)28(34)26-18-22-6-2-3-7-25(22)31-26/h2-12,14,18,23,29,31H,13,15-17,19-20H2,1H3/t23-/s2
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457n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419327
PNG
(CHEMBL1910380)
Show SMILES COc1ccc(CN(CCN2CCN(CC2)C(=O)c2nc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C27H30N6O2/c1-35-22-11-9-21(10-12-22)20-33(25-8-4-5-13-28-25)19-16-31-14-17-32(18-15-31)27(34)26-29-23-6-2-3-7-24(23)30-26/h2-13H,14-20H2,1H3,(H,29,30)
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603n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50419328
PNG
(CHEMBL1910379)
Show SMILES COc1ccc(CN(CCN2CCN(CC2)C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3
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776n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419329
PNG
(CHEMBL1910378)
Show SMILES COc1ccc(CN(CCN2CCN(CC2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C28H31N5O2/c1-35-24-11-9-22(10-12-24)21-33(27-8-4-5-13-29-27)19-16-31-14-17-32(18-15-31)28(34)26-20-23-6-2-3-7-25(23)30-26/h2-13,20,30H,14-19,21H2,1H3
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5.89E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419325
PNG
(CHEMBL1910382)
Show SMILES COc1ccc(CN(CCN(C)CCN2CCN(CC2)C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C31H37ClN6O2/c1-35(14-18-38(30-5-3-4-12-33-30)23-24-6-9-27(40-2)10-7-24)13-15-36-16-19-37(20-17-36)31(39)29-22-25-21-26(32)8-11-28(25)34-29/h3-12,21-22,34H,13-20,23H2,1-2H3
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6.76E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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7.94E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419326
PNG
(CHEMBL1910381)
Show SMILES COc1ccc(CN(CCN(C)CCN2CCN(CC2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C31H38N6O2/c1-34(16-20-37(30-9-5-6-14-32-30)24-25-10-12-27(39-2)13-11-25)15-17-35-18-21-36(22-19-35)31(38)29-23-26-7-3-4-8-28(26)33-29/h3-14,23,33H,15-22,24H2,1-2H3
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8.91E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419322
PNG
(CHEMBL1910386)
Show SMILES Fc1ccc(Cn2c(NC3CCN(CCN4CCN(CC4)C(=O)c4cc5ccccc5[nH]4)CC3)nc3ccccc23)cc1
Show InChI InChI=1S/C34H38FN7O/c35-27-11-9-25(10-12-27)24-42-32-8-4-3-7-30(32)38-34(42)36-28-13-15-39(16-14-28)17-18-40-19-21-41(22-20-40)33(43)31-23-26-5-1-2-6-29(26)37-31/h1-12,23,28,37H,13-22,24H2,(H,36,38)
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1.05E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419323
PNG
(CHEMBL1910385)
Show SMILES COc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(cc3c2)C(=O)N2CCN(C)CC2)c2ccccn2)cc1
Show InChI InChI=1/C33H43N7O2/c1-25(35-28-10-13-30-27(21-28)22-31(36-30)33(41)39-18-15-37(2)16-19-39)23-38(3)17-20-40(32-7-5-6-14-34-32)24-26-8-11-29(42-4)12-9-26/h5-14,21-22,25,35-36H,15-20,23-24H2,1-4H3
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1.41E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419328
PNG
(CHEMBL1910379)
Show SMILES COc1ccc(CN(CCN2CCN(CC2)C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3
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1.58E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419330
PNG
(CHEMBL1910383)
Show SMILES O=C(N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C28H29N3O2/c32-28(26-21-24-13-7-8-14-25(24)29-26)31-17-15-30(16-18-31)19-20-33-27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,21,27,29H,15-20H2
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1.78E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419327
PNG
(CHEMBL1910380)
Show SMILES COc1ccc(CN(CCN2CCN(CC2)C(=O)c2nc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1S/C27H30N6O2/c1-35-22-11-9-21(10-12-22)20-33(25-8-4-5-13-28-25)19-16-31-14-17-32(18-15-31)27(34)26-29-23-6-2-3-7-24(23)30-26/h2-13H,14-20H2,1H3,(H,29,30)
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2.24E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50419324
PNG
(CHEMBL1910384)
Show SMILES COc1ccc(CN(CCN[C@H]2CCN(C2)C(=O)c2cc3ccccc3[nH]2)c2ccccn2)cc1
Show InChI InChI=1/C28H31N5O2/c1-35-24-11-9-21(10-12-24)19-32(27-8-4-5-14-30-27)17-15-29-23-13-16-33(20-23)28(34)26-18-22-6-2-3-7-25(22)31-26/h2-12,14,18,23,29,31H,13,15-17,19-20H2,1H3/t23-/s2
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2.75E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50017674
PNG
((2-Benzhydryloxy-ethyl)-dimethyl-amine | 2-(benzhy...)
Show SMILES CN(C)CCOC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
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4.27E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillat...


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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4.68E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 6274-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.001
BindingDB Entry DOI: 10.7270/Q28K7BB7
More data for this
Ligand-Target Pair
Beta-secretase 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
Show InChI InChI=1/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+/s2
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET


J Med Chem 52: 6314-23 (2009)


Article DOI: 10.1021/jm9006752
BindingDB Entry DOI: 10.7270/Q2Z89CHR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 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
Show InChI InChI=1/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+/s2
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50310150
PNG
((S)-2-amino-4-(2,6-diethylpyridin-4-yl)-4-(3-(2-fl...)
Show SMILES CCc1cc(cc(CC)n1)[C@@]1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1/C24H24FN5O/c1-4-18-13-17(14-19(5-2)28-18)24(22(31)30(3)23(26)29-24)16-9-6-8-15(12-16)20-10-7-11-27-21(20)25/h6-14H,4-5H2,1-3H3,(H2,26,29)/t24-/s2
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 630-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.007
BindingDB Entry DOI: 10.7270/Q2DV1KT4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50310150
PNG
((S)-2-amino-4-(2,6-diethylpyridin-4-yl)-4-(3-(2-fl...)
Show SMILES CCc1cc(cc(CC)n1)[C@@]1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1/C24H24FN5O/c1-4-18-13-17(14-19(5-2)28-18)24(22(31)30(3)23(26)29-24)16-9-6-8-15(12-16)20-10-7-11-27-21(20)25/h6-14H,4-5H2,1-3H3,(H2,26,29)/t24-/s2
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 630-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.007
BindingDB Entry DOI: 10.7270/Q2DV1KT4
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303747
PNG
((4S)-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=1/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-/s2
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
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