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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50041825   
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
alpha-1 Nicotinic AChR


(Homo sapiens (Human))
BDBM50416397
PNG
(CHEMBL1210515)
Show SMILES O=C(Cn1nc(cc(Cc2ccco2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C26H29N3O3/c30-25(27-22-13-19-9-4-5-10-20(19)14-22)17-29-26(31)21(15-23-11-6-12-32-23)16-24(28-29)18-7-2-1-3-8-18/h4-6,9-12,16,18,22H,1-3,7-8,13-15,17H2,(H,27,30)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha1 nAChR in human TE671 cells


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50416396
PNG
(CHEMBL1210703)
Show SMILES Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C23H24N2O2S/c1-16-8-9-20(17(2)14-16)24-22(26)21-15-19(18-6-4-3-5-7-18)23(28-21)25-10-12-27-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,24,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4 nAChR in human IMR32 cells


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50416396
PNG
(CHEMBL1210703)
Show SMILES Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C23H24N2O2S/c1-16-8-9-20(17(2)14-16)24-22(26)21-15-19(18-6-4-3-5-7-18)23(28-21)25-10-12-27-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,24,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT3 receptor


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha3Beta2


(Homo sapiens (Human))
BDBM50416397
PNG
(CHEMBL1210515)
Show SMILES O=C(Cn1nc(cc(Cc2ccco2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C26H29N3O3/c30-25(27-22-13-19-9-4-5-10-20(19)14-22)17-29-26(31)21(15-23-11-6-12-32-23)16-24(28-29)18-7-2-1-3-8-18/h4-6,9-12,16,18,22H,1-3,7-8,13-15,17H2,(H,27,30)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha3 nAChR in human IMR32 cells


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
alpha-1 Nicotinic AChR


(Homo sapiens (Human))
BDBM50416396
PNG
(CHEMBL1210703)
Show SMILES Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C23H24N2O2S/c1-16-8-9-20(17(2)14-16)24-22(26)21-15-19(18-6-4-3-5-7-18)23(28-21)25-10-12-27-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,24,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha1 nAChR in human TE671 cells


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha3Beta2


(Homo sapiens (Human))
BDBM50416396
PNG
(CHEMBL1210703)
Show SMILES Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C23H24N2O2S/c1-16-8-9-20(17(2)14-16)24-22(26)21-15-19(18-6-4-3-5-7-18)23(28-21)25-10-12-27-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,24,26)
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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha3 nAChR in human IMR32 cells


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50416397
PNG
(CHEMBL1210515)
Show SMILES O=C(Cn1nc(cc(Cc2ccco2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C26H29N3O3/c30-25(27-22-13-19-9-4-5-10-20(19)14-22)17-29-26(31)21(15-23-11-6-12-32-23)16-24(28-29)18-7-2-1-3-8-18/h4-6,9-12,16,18,22H,1-3,7-8,13-15,17H2,(H,27,30)
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT3 receptor


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416406
PNG
(CHEMBL1210518)
Show SMILES COc1ccc(Cc2cc(nn(CC(=O)NC3Cc4ccccc4C3)c2=O)C2CCCCC2)cn1
Show InChI InChI=1S/C28H32N4O3/c1-35-27-12-11-19(17-29-27)13-23-16-25(20-7-3-2-4-8-20)31-32(28(23)34)18-26(33)30-24-14-21-9-5-6-10-22(21)15-24/h5-6,9-12,16-17,20,24H,2-4,7-8,13-15,18H2,1H3,(H,30,33)
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n/an/an/an/a 10n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416407
PNG
(CHEMBL1210517)
Show SMILES O=C(Cn1nc(cc(Cc2ccoc2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C26H29N3O3/c30-25(27-23-13-20-8-4-5-9-21(20)14-23)16-29-26(31)22(12-18-10-11-32-17-18)15-24(28-29)19-6-2-1-3-7-19/h4-5,8-11,15,17,19,23H,1-3,6-7,12-14,16H2,(H,27,30)
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n/an/an/an/a 3.16n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416408
PNG
(CHEMBL1210516)
Show SMILES Fc1cccc(CCNC(=O)Cn2nc(cc(Cc3ccco3)c2=O)C2CCCCC2)c1
Show InChI InChI=1S/C25H28FN3O3/c26-21-9-4-6-18(14-21)11-12-27-24(30)17-29-25(31)20(15-22-10-5-13-32-22)16-23(28-29)19-7-2-1-3-8-19/h4-6,9-10,13-14,16,19H,1-3,7-8,11-12,15,17H2,(H,27,30)
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n/an/an/an/a 2n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416397
PNG
(CHEMBL1210515)
Show SMILES O=C(Cn1nc(cc(Cc2ccco2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C26H29N3O3/c30-25(27-22-13-19-9-4-5-10-20(19)14-22)17-29-26(31)21(15-23-11-6-12-32-23)16-24(28-29)18-7-2-1-3-8-18/h4-6,9-12,16,18,22H,1-3,7-8,13-15,17H2,(H,27,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50374402
PNG
(CHEMBL257591 | PNU-120596)
Show SMILES COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
Show InChI InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
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n/an/an/an/a 158n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416396
PNG
(CHEMBL1210703)
Show SMILES Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
Show InChI InChI=1S/C23H24N2O2S/c1-16-8-9-20(17(2)14-16)24-22(26)21-15-19(18-6-4-3-5-7-18)23(28-21)25-10-12-27-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,24,26)
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n/an/an/an/a 158n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416409
PNG
(CHEMBL1210702)
Show SMILES Fc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)cc1
Show InChI InChI=1S/C21H19FN2O2S/c22-16-6-8-17(9-7-16)23-20(25)19-14-18(15-4-2-1-3-5-15)21(27-19)24-10-12-26-13-11-24/h1-9,14H,10-13H2,(H,23,25)
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n/an/an/an/a 1.26E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416410
PNG
(CHEMBL1210458)
Show SMILES Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)cc1
Show InChI InChI=1S/C22H22N2O2S/c1-16-7-9-18(10-8-16)23-21(25)20-15-19(17-5-3-2-4-6-17)22(27-20)24-11-13-26-14-12-24/h2-10,15H,11-14H2,1H3,(H,23,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416405
PNG
(CHEMBL1210576)
Show SMILES O=C(Cc1nc(C2CCCCC2)c2ccccc2n1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C25H27N3O/c29-24(26-20-14-18-10-4-5-11-19(18)15-20)16-23-27-22-13-7-6-12-21(22)25(28-23)17-8-2-1-3-9-17/h4-7,10-13,17,20H,1-3,8-9,14-16H2,(H,26,29)
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n/an/an/an/a 6.31n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416404
PNG
(CHEMBL1210577)
Show SMILES O=C(Cn1nc(C2CCCCC2)c2ccccc2c1=O)NC1Cc2ccccc2C1
Show InChI InChI=1S/C25H27N3O2/c29-23(26-20-14-18-10-4-5-11-19(18)15-20)16-28-25(30)22-13-7-6-12-21(22)24(27-28)17-8-2-1-3-9-17/h4-7,10-13,17,20H,1-3,8-9,14-16H2,(H,26,29)
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n/an/an/an/a 7.94n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416402
PNG
(CHEMBL1210579)
Show SMILES O=C(Cn1nc(C2CCCCC2)c2ccccc2c1=O)NCCc1ccccc1
Show InChI InChI=1S/C24H27N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-24(29)21-14-8-7-13-20(21)23(26-27)19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19H,2,5-6,11-12,15-17H2,(H,25,28)
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n/an/an/an/a 10n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416401
PNG
(CHEMBL1210640)
Show SMILES FC1(F)CCC(CC1)c1nn(CC(=O)NCCOc2ccccc2)c(=O)c2ccccc12
Show InChI InChI=1S/C24H25F2N3O3/c25-24(26)12-10-17(11-13-24)22-19-8-4-5-9-20(19)23(31)29(28-22)16-21(30)27-14-15-32-18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H,27,30)
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n/an/an/an/a 31.6n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416400
PNG
(CHEMBL1210641)
Show SMILES Fc1ccc2c(c1)c(nn(CC(=O)NC1Cc3ccccc3C1)c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClFN3O2/c26-18-7-5-15(6-8-18)24-22-13-19(27)9-10-21(22)25(32)30(29-24)14-23(31)28-20-11-16-3-1-2-4-17(16)12-20/h1-10,13,20H,11-12,14H2,(H,28,31)
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UniChem
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n/an/an/an/a 25.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416399
PNG
(CHEMBL1210642)
Show SMILES O=C(Cc1nc(C2CCCCC2)c2ccsc2n1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C23H25N3OS/c27-21(24-18-12-16-8-4-5-9-17(16)13-18)14-20-25-22(15-6-2-1-3-7-15)19-10-11-28-23(19)26-20/h4-5,8-11,15,18H,1-3,6-7,12-14H2,(H,24,27)
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n/an/an/an/a 25.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416398
PNG
(CHEMBL1210643)
Show SMILES O=C(Cc1nc(-c2ccc3OCOc3c2)c2ccccc2n1)NC1Cc2ccccc2C1
Show InChI InChI=1S/C26H21N3O3/c30-25(27-19-11-16-5-1-2-6-17(16)12-19)14-24-28-21-8-4-3-7-20(21)26(29-24)18-9-10-22-23(13-18)32-15-31-22/h1-10,13,19H,11-12,14-15H2,(H,27,30)
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n/an/an/an/a 25.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50416403
PNG
(CHEMBL1210578)
Show SMILES FC1(F)CCC(CC1)c1nn(CC(=O)NC2Cc3ccccc3C2)c(=O)c2ccncc12
Show InChI InChI=1S/C24H24F2N4O2/c25-24(26)8-5-15(6-9-24)22-20-13-27-10-7-19(20)23(32)30(29-22)14-21(31)28-18-11-16-3-1-2-4-17(16)12-18/h1-4,7,10,13,15,18H,5-6,8-9,11-12,14H2,(H,28,31)
PDB

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UniChem
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n/an/an/an/a 10n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 4561-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.014
BindingDB Entry DOI: 10.7270/Q2959JSG
More data for this
Ligand-Target Pair