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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50010730   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50092959
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H36N2O5S/c1-4-35-28(31)30-19-15-24(16-20-30)29-17-13-23(14-18-29)21(2)22-5-9-26(10-6-22)36(32,33)27-11-7-25(34-3)8-12-27/h5-12,23-24H,2,4,13-20H2,1,3H3
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0.110n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098086
PNG
(CHEMBL174070 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES Cc1ccsc1C(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H32N2O6S2/c1-20-12-17-38-28(20)29(32)31-13-8-21(9-14-31)30-15-10-23(11-16-30)37-22-2-4-24(5-3-22)39(33,34)25-6-7-26-27(18-25)36-19-35-26/h2-7,12,17-18,21,23H,8-11,13-16,19H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50092958
PNG
(4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)p...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H38N2O5S2/c1-4-21-36(31,32)30-19-15-25(16-20-30)29-17-13-24(14-18-29)22(2)23-5-9-27(10-6-23)37(33,34)28-11-7-26(35-3)8-12-28/h5-12,24-25H,2,4,13-21H2,1,3H3
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0.290n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098079
PNG
(CHEMBL170298 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES Cc1cccc(C(=O)N2CCC(CC2)N2CCC(CC2)Oc2ccc(cc2)S(=O)(=O)c2ccc3OCOc3c2)c1C
Show InChI InChI=1S/C32H36N2O6S/c1-22-4-3-5-29(23(22)2)32(35)34-16-12-24(13-17-34)33-18-14-26(15-19-33)40-25-6-8-27(9-7-25)41(36,37)28-10-11-30-31(20-28)39-21-38-30/h3-11,20,24,26H,12-19,21H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098083
PNG
(CHEMBL355511 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES O=C(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)c1cccc2ncccc12
Show InChI InChI=1S/C33H33N3O6S/c37-33(29-3-1-5-30-28(29)4-2-16-34-30)36-17-12-23(13-18-36)35-19-14-25(15-20-35)42-24-6-8-26(9-7-24)43(38,39)27-10-11-31-32(21-27)41-22-40-31/h1-11,16,21,23,25H,12-15,17-20,22H2
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098084
PNG
(CHEMBL170033 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES O=C(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C34H34N2O6S/c37-34(31-7-3-5-24-4-1-2-6-30(24)31)36-18-14-25(15-19-36)35-20-16-27(17-21-35)42-26-8-10-28(11-9-26)43(38,39)29-12-13-32-33(22-29)41-23-40-32/h1-13,22,25,27H,14-21,23H2
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098077
PNG
(CHEMBL168483 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES O=C(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)c1ccnc2ccccc12
Show InChI InChI=1S/C33H33N3O6S/c37-33(29-11-16-34-30-4-2-1-3-28(29)30)36-17-12-23(13-18-36)35-19-14-25(15-20-35)42-24-5-7-26(8-6-24)43(38,39)27-9-10-31-32(21-27)41-22-40-31/h1-11,16,21,23,25H,12-15,17-20,22H2
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098091
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-[1,4'...)
Show SMILES O=C(Oc1ccccc1)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H32N2O7S/c33-30(39-23-4-2-1-3-5-23)32-16-12-22(13-17-32)31-18-14-25(15-19-31)38-24-6-8-26(9-7-24)40(34,35)27-10-11-28-29(20-27)37-21-36-28/h1-11,20,22,25H,12-19,21H2
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098087
PNG
(CHEMBL171411 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES O=C(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)c1ccccc1
Show InChI InChI=1S/C30H32N2O6S/c33-30(22-4-2-1-3-5-22)32-16-12-23(13-17-32)31-18-14-25(15-19-31)38-24-6-8-26(9-7-24)39(34,35)27-10-11-28-29(20-27)37-21-36-28/h1-11,20,23,25H,12-19,21H2
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098080
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-1'-(p...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H34N2O7S2/c1-2-17-36(29,30)28-15-9-20(10-16-28)27-13-11-22(12-14-27)35-21-3-5-23(6-4-21)37(31,32)24-7-8-25-26(18-24)34-19-33-25/h3-8,18,20,22H,2,9-17,19H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098093
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-1'-et...)
Show SMILES CCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H32N2O7S2/c1-2-35(28,29)27-15-9-19(10-16-27)26-13-11-21(12-14-26)34-20-3-5-22(6-4-20)36(30,31)23-7-8-24-25(17-23)33-18-32-24/h3-8,17,19,21H,2,9-16,18H2,1H3
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098089
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-[1,4'...)
Show SMILES CC(C)OC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O7S/c1-19(2)35-27(30)29-13-9-20(10-14-29)28-15-11-22(12-16-28)36-21-3-5-23(6-4-21)37(31,32)24-7-8-25-26(17-24)34-18-33-25/h3-8,17,19-20,22H,9-16,18H2,1-2H3
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3.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098075
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-[1,4'...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H32N2O7S/c1-2-32-26(29)28-13-9-19(10-14-28)27-15-11-21(12-16-27)35-20-3-5-22(6-4-20)36(30,31)23-7-8-24-25(17-23)34-18-33-24/h3-8,17,19,21H,2,9-16,18H2,1H3
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098082
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-1'-(b...)
Show SMILES CCCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H36N2O7S2/c1-2-3-18-37(30,31)29-16-10-21(11-17-29)28-14-12-23(13-15-28)36-22-4-6-24(7-5-22)38(32,33)25-8-9-26-27(19-25)35-20-34-26/h4-9,19,21,23H,2-3,10-18,20H2,1H3
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6.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098078
PNG
(CHEMBL355510 | {4-[4-(Benzo[1,3]dioxole-5-sulfonyl...)
Show SMILES O=C(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)c1cccc2cccnc12
Show InChI InChI=1S/C33H33N3O6S/c37-33(29-5-1-3-23-4-2-16-34-32(23)29)36-17-12-24(13-18-36)35-19-14-26(15-20-35)42-25-6-8-27(9-7-25)43(38,39)28-10-11-30-31(21-28)41-22-40-30/h1-11,16,21,24,26H,12-15,17-20,22H2
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098088
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-1'-(p...)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H34N2O7S2/c1-19(2)37(31,32)28-15-9-20(10-16-28)27-13-11-22(12-14-27)35-21-3-5-23(6-4-21)36(29,30)24-7-8-25-26(17-24)34-18-33-25/h3-8,17,19-20,22H,9-16,18H2,1-2H3
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14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098090
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-1'-ph...)
Show SMILES O=S(=O)(Cc1ccccc1)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H34N2O7S2/c33-40(34,21-23-4-2-1-3-5-23)32-18-12-24(13-19-32)31-16-14-26(15-17-31)39-25-6-8-27(9-7-25)41(35,36)28-10-11-29-30(20-28)38-22-37-29/h1-11,20,24,26H,12-19,21-22H2
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15n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098081
PNG
(1-{4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-[1...)
Show SMILES CCOCC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O7S/c1-2-33-18-27(30)29-13-9-20(10-14-29)28-15-11-22(12-16-28)36-21-3-5-23(6-4-21)37(31,32)24-7-8-25-26(17-24)35-19-34-25/h3-8,17,20,22H,2,9-16,18-19H2,1H3
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18n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098085
PNG
(4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-1'-(n...)
Show SMILES O=S(=O)(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C33H34N2O7S2/c36-43(37,29-12-13-31-32(22-29)41-23-40-31)28-10-8-26(9-11-28)42-27-16-18-34(19-17-27)25-14-20-35(21-15-25)44(38,39)33-7-3-5-24-4-1-2-6-30(24)33/h1-13,22,25,27H,14-21,23H2
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35n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098076
PNG
(1-{4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenoxy]-[1...)
Show SMILES O=C(COc1ccccc1)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H34N2O7S/c34-31(21-37-24-4-2-1-3-5-24)33-16-12-23(13-17-33)32-18-14-26(15-19-32)40-25-6-8-27(9-7-25)41(35,36)28-10-11-29-30(20-28)39-22-38-29/h1-11,20,23,26H,12-19,21-22H2
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60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50098092
PNG
(4-[4-(4-Methoxy-benzenesulfonyl)-phenoxy]-1'-(prop...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C26H36N2O6S2/c1-3-20-35(29,30)28-18-12-21(13-19-28)27-16-14-24(15-17-27)34-23-6-10-26(11-7-23)36(31,32)25-8-4-22(33-2)5-9-25/h4-11,21,24H,3,12-20H2,1-2H3
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139n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand


Bioorg Med Chem Lett 11: 891-4 (2001)


BindingDB Entry DOI: 10.7270/Q2SN087R
More data for this
Ligand-Target Pair