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PubMed code 24161834

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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 H3 receptor


(Rattus norvegicus (rat))
BDBM50443776
PNG
(CHEMBL3092836)
Show SMILES O=C(N1CCOCC1)N1CCC(CC1)Oc1ccc2CCN(CCc2c1)C1CCC1
Show InChI InChI=1S/C24H35N3O3/c28-24(27-14-16-29-17-15-27)26-12-8-22(9-13-26)30-23-5-4-19-6-10-25(21-2-1-3-21)11-7-20(19)18-23/h4-5,18,21-22H,1-3,6-17H2
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13n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]R-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortical membranes after 45 mins by liquid scintillation spect...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443787
PNG
(CHEMBL3094214)
Show SMILES C(COc1ccc2CCN(CCc2c1)c1ccccc1)CN1CCCCC1
Show InChI InChI=1S/C24H32N2O/c1-3-8-23(9-4-1)26-17-12-21-10-11-24(20-22(21)13-18-26)27-19-7-16-25-14-5-2-6-15-25/h1,3-4,8-11,20H,2,5-7,12-19H2
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443783
PNG
(CHEMBL3094114)
Show SMILES C(Oc1ccc2CCN(CC3CC3)CCc2c1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443789
PNG
(CHEMBL3094130)
Show SMILES C(COc1ccc2CCNCCc2c1)CN1CCCCC1
Show InChI InChI=1S/C18H28N2O/c1-2-11-20(12-3-1)13-4-14-21-18-6-5-16-7-9-19-10-8-17(16)15-18/h5-6,15,19H,1-4,7-14H2
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1.26E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443784
PNG
(CHEMBL3094217)
Show SMILES C(CN1CCCCC1)Oc1ccc2CCN(CC3CC3)CCc2c1
Show InChI InChI=1S/C21H32N2O/c1-2-10-22(11-3-1)14-15-24-21-7-6-19-8-12-23(17-18-4-5-18)13-9-20(19)16-21/h6-7,16,18H,1-5,8-15,17H2
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>2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443785
PNG
(CHEMBL3094216)
Show SMILES C(COc1ccc2CCN(CC3CCCO3)CCc2c1)CN1CCCCC1
Show InChI InChI=1S/C23H36N2O2/c1-2-11-24(12-3-1)13-5-17-26-22-8-7-20-9-14-25(15-10-21(20)18-22)19-23-6-4-16-27-23/h7-8,18,23H,1-6,9-17,19H2
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2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443786
PNG
(CHEMBL3094215)
Show SMILES C(COc1ccc2CCN(CC3CC3)CCc2c1)CN1CCCCC1
Show InChI InChI=1S/C22H34N2O/c1-2-11-23(12-3-1)13-4-16-25-22-8-7-20-9-14-24(18-19-5-6-19)15-10-21(20)17-22/h7-8,17,19H,1-6,9-16,18H2
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2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443790
PNG
(CHEMBL3094128)
Show SMILES O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H35N3O4/c31-27(22-7-10-25-26(17-22)34-20-33-25)28-23-11-15-30(19-23)18-21-5-8-24(9-6-21)32-16-4-14-29-12-2-1-3-13-29/h5-10,17,23H,1-4,11-16,18-20H2,(H,28,31)/t23-/m0/s1
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM27213
PNG
(4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imi...)
Show SMILES O=C(C1CC1)c1ccc(OCCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50443788
PNG
(CHEMBL3094213)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2CCNCCc2c1
Show InChI InChI=1S/C18H28N2O/c1-14(2)20-11-7-17(8-12-20)21-18-4-3-15-5-9-19-10-6-16(15)13-18/h3-4,13-14,17,19H,5-12H2,1-2H3
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443782
PNG
(CHEMBL3092643)
Show SMILES C(Oc1ccc2CCN(CCc2c1)C1CCC1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c1-2-5-17(6-3-1)16-23-21-10-9-18-11-13-22(20-7-4-8-20)14-12-19(18)15-21/h1-3,5-6,9-10,15,20H,4,7-8,11-14,16H2
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443781
PNG
(CHEMBL3094120)
Show SMILES C(Oc1ccc2CCN(CCc2c1)C1CCCC1)c1ccccc1
Show InChI InChI=1S/C22H27NO/c1-2-6-18(7-3-1)17-24-22-11-10-19-12-14-23(15-13-20(19)16-22)21-8-4-5-9-21/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17H2
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443783
PNG
(CHEMBL3094114)
Show SMILES C(Oc1ccc2CCN(CC3CC3)CCc2c1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443780
PNG
(CHEMBL3094122)
Show SMILES Cn1c2ccc(COc3ccc4CCN(CCc4c3)C3CCC3)cc2ccc1=O
Show InChI InChI=1S/C25H28N2O2/c1-26-24-9-5-18(15-21(24)7-10-25(26)28)17-29-23-8-6-19-11-13-27(22-3-2-4-22)14-12-20(19)16-23/h5-10,15-16,22H,2-4,11-14,17H2,1H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443778
PNG
(CHEMBL3094125)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2CCN(CCc2c1)C1CCC1
Show InChI InChI=1S/C20H30N2O3S/c1-26(23,24)22-13-9-19(10-14-22)25-20-6-5-16-7-11-21(18-3-2-4-18)12-8-17(16)15-20/h5-6,15,18-19H,2-4,7-14H2,1H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443779
PNG
(CHEMBL3094123)
Show SMILES C(Oc1ccc2CCN(CCc2c1)C1CCC1)C1CCNCC1
Show InChI InChI=1S/C20H30N2O/c1-2-19(3-1)22-12-8-17-4-5-20(14-18(17)9-13-22)23-15-16-6-10-21-11-7-16/h4-5,14,16,19,21H,1-3,6-13,15H2
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n/an/a 1.90E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443777
PNG
(CHEMBL3094127)
Show SMILES Cc1cc(no1)C(=O)N1CCC(CC1)Oc1ccc2CCN(CCc2c1)C1CCC1
Show InChI InChI=1S/C24H31N3O3/c1-17-15-23(25-30-17)24(28)27-13-9-21(10-14-27)29-22-6-5-18-7-11-26(20-3-2-4-20)12-8-19(18)16-22/h5-6,15-16,20-21H,2-4,7-14H2,1H3
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n/an/a 4.30E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%