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Compile Data Set for Download or QSAR

Found 801 hits with Last Name = 'lee' and Initial = 'tw'   
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 M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084436
PNG
(CHEMBL3426693)
Show SMILES Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C40H43N5O6/c1-26-23-27(24-41-25-36(47)31-12-15-35(46)39-32(31)13-16-37(48)44-39)11-14-33(26)42-38(49)19-22-45-20-17-29(18-21-45)51-40(50)43-34-10-6-5-9-30(34)28-7-3-2-4-8-28/h2-16,23,29,36,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084443
PNG
(CHEMBL3426687)
Show SMILES O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H41N5O6/c45-34-16-14-31(32-15-17-36(47)43-38(32)34)35(46)25-40-24-26-10-12-28(13-11-26)41-37(48)20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-17,29,35,40,45-46H,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t35-/m0/s1
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0.0794n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084432
PNG
(CHEMBL3426697)
Show SMILES O[C@@H](CNCCCCCNC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C37H45N5O6/c43-32-15-13-29(30-14-16-35(46)41-36(30)32)33(44)25-38-20-7-2-8-21-39-34(45)19-24-42-22-17-27(18-23-42)48-37(47)40-31-12-6-5-11-28(31)26-9-3-1-4-10-26/h1,3-6,9-16,27,33,38,43-44H,2,7-8,17-25H2,(H,39,45)(H,40,47)(H,41,46)/t33-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.126n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337881
PNG
((R)-1-(9-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)...)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C36H49N3O5/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43)/t35-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337880
PNG
((R)-1-(9-(2-(3-formamido-4-hydroxyphenyl)-2-hydrox...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c(NC=O)c1
Show InChI InChI=1S/C36H48N4O5/c41-27-38-33-25-29(17-18-34(33)42)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)45-36(44)39-32-16-10-9-15-31(32)28-13-7-6-8-14-28/h6-10,13-18,25,27,30,35,37,42-43H,1-5,11-12,19-24,26H2,(H,38,41)(H,39,44)/t35-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084439
PNG
(CHEMBL3426691)
Show SMILES COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H43N5O7/c1-51-36-23-28(12-11-27(36)24-41-25-35(47)31-13-15-34(46)39-32(31)14-16-37(48)44-39)42-38(49)19-22-45-20-17-29(18-21-45)52-40(50)43-33-10-6-5-9-30(33)26-7-3-2-4-8-26/h2-16,23,29,35,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084440
PNG
(CHEMBL3426690)
Show SMILES O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1Cl)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H40ClN5O6/c40-32-22-27(11-10-26(32)23-41-24-35(47)30-12-14-34(46)38-31(30)13-15-36(48)44-38)42-37(49)18-21-45-19-16-28(17-20-45)51-39(50)43-33-9-5-4-8-29(33)25-6-2-1-3-7-25/h1-15,22,28,35,41,46-47H,16-21,23-24H2,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084442
PNG
(CHEMBL3426688)
Show SMILES O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)c1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H40ClN5O6/c40-31-22-25(23-41-24-35(47)29-11-14-34(46)38-30(29)12-15-36(48)44-38)10-13-33(31)42-37(49)18-21-45-19-16-27(17-20-45)51-39(50)43-32-9-5-4-8-28(32)26-6-2-1-3-7-26/h1-15,22,27,35,41,46-47H,16-21,23-24H2,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084424
PNG
(CHEMBL3426705)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C
Show InChI InChI=1S/C41H45N5O6/c1-27-24-28(25-42-26-37(48)32-13-16-36(47)40-33(32)14-17-38(49)44-40)12-15-35(27)45(2)39(50)20-23-46-21-18-30(19-22-46)52-41(51)43-34-11-7-6-10-31(34)29-8-4-3-5-9-29/h3-17,24,30,37,42,47-48H,18-23,25-26H2,1-2H3,(H,43,51)(H,44,49)/t37-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084426
PNG
(CHEMBL3426703)
Show SMILES COc1cc(N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H44ClN5O7/c1-46(34-23-37(53-2)27(22-32(34)42)24-43-25-36(49)30-12-14-35(48)40-31(30)13-15-38(50)45-40)39(51)18-21-47-19-16-28(17-20-47)54-41(52)44-33-11-7-6-10-29(33)26-8-4-3-5-9-26/h3-15,22-23,28,36,43,48-49H,16-21,24-25H2,1-2H3,(H,44,52)(H,45,50)/t36-/m0/s1
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084433
PNG
(CHEMBL3426696)
Show SMILES COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H45N5O7/c1-26-22-28(24-42-25-36(48)31-12-14-35(47)40-32(31)13-15-38(49)45-40)37(52-2)23-34(26)43-39(50)18-21-46-19-16-29(17-20-46)53-41(51)44-33-11-7-6-10-30(33)27-8-4-3-5-9-27/h3-15,22-23,29,36,42,47-48H,16-21,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t36-/m0/s1
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084431
PNG
(CHEMBL3426698)
Show SMILES O[C@@H](CNC[C@H]1CC[C@@H](CC1)NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H47N5O6/c45-34-16-14-31(32-15-17-36(47)43-38(32)34)35(46)25-40-24-26-10-12-28(13-11-26)41-37(48)20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-9,14-17,26,28-29,35,40,45-46H,10-13,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t26-,28-,35-/m0/s1
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337877
PNG
((R)-1-(8-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C37H46N4O5/c42-33-18-16-30(31-17-19-35(44)40-36(31)33)34(43)26-38-22-10-3-1-2-4-11-23-41-24-20-28(21-25-41)46-37(45)39-32-15-9-8-14-29(32)27-12-6-5-7-13-27/h5-9,12-19,28,34,38,42-43H,1-4,10-11,20-26H2,(H,39,45)(H,40,44)/t34-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084434
PNG
(CHEMBL3426695)
Show SMILES COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1C
Show InChI InChI=1S/C41H45N5O7/c1-26-33(15-12-28(40(26)52-2)24-42-25-36(48)31-13-16-35(47)39-32(31)14-17-37(49)45-39)43-38(50)20-23-46-21-18-29(19-22-46)53-41(51)44-34-11-7-6-10-30(34)27-8-4-3-5-9-27/h3-17,29,36,42,47-48H,18-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t36-/m0/s1
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0.501n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337870
PNG
(1-(7-aminoheptyl)piperidin-4-yl biphenyl-2-ylcarba...)
Show SMILES NCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H35N3O2/c26-17-9-2-1-3-10-18-28-19-15-22(16-20-28)30-25(29)27-24-14-8-7-13-23(24)21-11-5-4-6-12-21/h4-8,11-14,22H,1-3,9-10,15-20,26H2,(H,27,29)
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0.530n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084438
PNG
(CHEMBL3426692)
Show SMILES COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1Cl
Show InChI InChI=1S/C40H42ClN5O7/c1-52-39-26(23-42-24-34(48)29-12-15-33(47)38-30(29)13-16-35(49)45-38)11-14-32(37(39)41)43-36(50)19-22-46-20-17-27(18-21-46)53-40(51)44-31-10-6-5-9-28(31)25-7-3-2-4-8-25/h2-16,27,34,42,47-48H,17-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t34-/m0/s1
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0.631n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084425
PNG
(CHEMBL3426704 | US9394275, I-25)
Show SMILES COc1cc(ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C41H45N5O7/c1-45(29-13-12-28(37(24-29)52-2)25-42-26-36(48)32-14-16-35(47)40-33(32)15-17-38(49)44-40)39(50)20-23-46-21-18-30(19-22-46)53-41(51)43-34-11-7-6-10-31(34)27-8-4-3-5-9-27/h3-17,24,30,36,42,47-48H,18-23,25-26H2,1-2H3,(H,43,51)(H,44,49)/t36-/m0/s1
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0.631n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084430
PNG
(CHEMBL3426699)
Show SMILES O[C@@H](CNCc1ccc(cc1)C(=O)NCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H41N5O6/c45-34-16-14-31(32-15-17-36(47)43-37(32)34)35(46)25-40-24-26-10-12-28(13-11-26)38(48)41-20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-17,29,35,40,45-46H,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t35-/m0/s1
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0.631n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337886
PNG
((R)-1-(7-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C36H44N4O5/c41-32-17-15-29(30-16-18-34(43)39-35(30)32)33(42)25-37-21-9-2-1-3-10-22-40-23-19-27(20-24-40)45-36(44)38-31-14-8-7-13-28(31)26-11-5-4-6-12-26/h4-8,11-18,27,33,37,41-42H,1-3,9-10,19-25H2,(H,38,44)(H,39,43)/t33-/m0/s1
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0.740n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337872
PNG
(1-(9-aminononyl)piperidin-4-yl biphenyl-2-ylcarbam...)
Show SMILES NCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C27H39N3O2/c28-19-11-4-2-1-3-5-12-20-30-21-17-24(18-22-30)32-27(31)29-26-16-10-9-15-25(26)23-13-7-6-8-14-23/h6-10,13-16,24H,1-5,11-12,17-22,28H2,(H,29,31)
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0.75n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084427
PNG
(CHEMBL3426702)
Show SMILES CN(CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)C(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
Show InChI InChI=1S/C40H43N5O6/c1-44(23-24-45-21-19-30(20-22-45)51-40(50)42-34-10-6-5-9-31(34)28-7-3-2-4-8-28)39(49)29-13-11-27(12-14-29)25-41-26-36(47)32-15-17-35(46)38-33(32)16-18-37(48)43-38/h2-18,30,36,41,46-47H,19-26H2,1H3,(H,42,50)(H,43,48)/t36-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084423
PNG
(CHEMBL3426706)
Show SMILES O[C@@H](CNCCc1cccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H43N5O6/c46-35-15-13-32(33-14-16-37(48)44-39(33)35)36(47)26-41-21-17-27-7-6-10-29(25-27)42-38(49)20-24-45-22-18-30(19-23-45)51-40(50)43-34-12-5-4-11-31(34)28-8-2-1-3-9-28/h1-16,25,30,36,41,46-47H,17-24,26H2,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
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1n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084435
PNG
(CHEMBL3426694)
Show SMILES Cc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H43N5O6/c1-26-23-29(12-11-28(26)24-41-25-36(47)32-13-15-35(46)39-33(32)14-16-37(48)44-39)42-38(49)19-22-45-20-17-30(18-21-45)51-40(50)43-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-16,23,30,36,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337873
PNG
(1-(10-aminodecyl)piperidin-4-yl biphenyl-2-ylcarba...)
Show SMILES NCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C28H41N3O2/c29-20-12-5-3-1-2-4-6-13-21-31-22-18-25(19-23-31)33-28(32)30-27-17-11-10-16-26(27)24-14-8-7-9-15-24/h7-11,14-17,25H,1-6,12-13,18-23,29H2,(H,30,32)
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1.60n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084441
PNG
(CHEMBL3426689)
Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C40H43N5O7/c1-51-36-23-26(24-41-25-35(47)30-12-15-34(46)39-31(30)13-16-37(48)44-39)11-14-33(36)42-38(49)19-22-45-20-17-28(18-21-45)52-40(50)43-32-10-6-5-9-29(32)27-7-3-2-4-8-27/h2-16,23,28,35,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337871
PNG
(1-(8-aminooctyl)piperidin-4-yl biphenyl-2-ylcarbam...)
Show SMILES NCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C26H37N3O2/c27-18-10-3-1-2-4-11-19-29-20-16-23(17-21-29)31-26(30)28-25-15-9-8-14-24(25)22-12-6-5-7-13-22/h5-9,12-15,23H,1-4,10-11,16-21,27H2,(H,28,30)
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1.80n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084437
PNG
(BATEFENTEROL | Batefenterol | GSK961081 | GSK96108...)
Show SMILES COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1
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2n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084421
PNG
(CHEMBL3426708)
Show SMILES COc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H45N5O7/c1-52-37-15-11-29(25-28(37)17-21-42-26-36(48)32-12-14-35(47)40-33(32)13-16-38(49)45-40)43-39(50)20-24-46-22-18-30(19-23-46)53-41(51)44-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-16,25,30,36,42,47-48H,17-24,26H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t36-/m0/s1
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2n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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2.40n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337874
PNG
(1-(11-aminoundecyl)piperidin-4-yl biphenyl-2-ylcar...)
Show SMILES NCCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C29H43N3O2/c30-21-13-6-4-2-1-3-5-7-14-22-32-23-19-26(20-24-32)34-29(33)31-28-18-12-11-17-27(28)25-15-9-8-10-16-25/h8-12,15-18,26H,1-7,13-14,19-24,30H2,(H,31,33)
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2.5n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337875
PNG
(1-(12-aminododecyl)piperidin-4-yl biphenyl-2-ylcar...)
Show SMILES NCCCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H45N3O2/c31-22-14-7-5-3-1-2-4-6-8-15-23-33-24-20-27(21-25-33)35-30(34)32-29-19-13-12-18-28(29)26-16-10-9-11-17-26/h9-13,16-19,27H,1-8,14-15,20-25,31H2,(H,32,34)
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2.60n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084428
PNG
(CHEMBL3426701)
Show SMILES Cc1cc(C(=O)NCCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H45N5O6/c1-26-23-34(27(2)22-29(26)24-42-25-37(48)32-12-14-36(47)39-33(32)13-15-38(49)45-39)40(50)43-18-21-46-19-16-30(17-20-46)52-41(51)44-35-11-7-6-10-31(35)28-8-4-3-5-9-28/h3-15,22-23,30,37,42,47-48H,16-21,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t37-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50337877
PNG
((R)-1-(8-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C37H46N4O5/c42-33-18-16-30(31-17-19-35(44)40-36(31)33)34(43)26-38-22-10-3-1-2-4-11-23-41-24-20-28(21-25-41)46-37(45)39-32-15-9-8-14-29(32)27-12-6-5-7-13-27/h5-9,12-19,28,34,38,42-43H,1-4,10-11,20-26H2,(H,39,45)(H,40,44)/t34-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337885
PNG
((1R,2R,4S,5R,7S)-7-(2-Hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C38H47N3O7S2/c1-41(18-8-6-4-2-3-5-7-17-39-23-30(43)25-13-15-29(42)34-26(25)14-16-33(44)40-34)27-21-24(22-28(41)36-35(27)48-36)47-37(45)38(46,31-11-9-19-49-31)32-12-10-20-50-32/h9-16,19-20,24,27-28,30,35-36,39,43,46H,2-8,17-18,21-23H2,1H3,(H-,40,42,44)/p+1/t24-,27-,28-,30+,35-,36+,41?/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337859
PNG
(1-hexylpiperidin-4-yl biphenyl-2-ylcarbamate | CHE...)
Show SMILES CCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C24H32N2O2/c1-2-3-4-10-17-26-18-15-21(16-19-26)28-24(27)25-23-14-9-8-13-22(23)20-11-6-5-7-12-20/h5-9,11-14,21H,2-4,10,15-19H2,1H3,(H,25,27)
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4.80n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337860
PNG
(1-heptylpiperidin-4-yl biphenyl-2-ylcarbamate | CH...)
Show SMILES CCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H34N2O2/c1-2-3-4-5-11-18-27-19-16-22(17-20-27)29-25(28)26-24-15-10-9-14-23(24)21-12-7-6-8-13-21/h6-10,12-15,22H,2-5,11,16-20H2,1H3,(H,26,28)
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5.10n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084429
PNG
(CHEMBL3426700)
Show SMILES COc1cc(ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)NCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C40H43N5O7/c1-51-36-23-27(11-12-28(36)24-41-25-35(47)31-13-15-34(46)38-32(31)14-16-37(48)44-38)39(49)42-19-22-45-20-17-29(18-21-45)52-40(50)43-33-10-6-5-9-30(33)26-7-3-2-4-8-26/h2-16,23,29,35,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t35-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337861
PNG
(1-octylpiperidin-4-yl biphenyl-2-ylcarbamate | CHE...)
Show SMILES CCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C26H36N2O2/c1-2-3-4-5-6-12-19-28-20-17-23(18-21-28)30-26(29)27-25-16-11-10-15-24(25)22-13-8-7-9-14-22/h7-11,13-16,23H,2-6,12,17-21H2,1H3,(H,27,29)
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7n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337883
PNG
(1-(biphenyl-2-yl)-3-(1-(9-(2-hydroxy-2-(8-hydroxy-...)
Show SMILES OC(CNCCCCCCCCCN1CCC(CC1)NC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C38H49N5O4/c44-34-19-17-31(32-18-20-36(46)42-37(32)34)35(45)27-39-23-11-4-2-1-3-5-12-24-43-25-21-29(22-26-43)40-38(47)41-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,44-45H,1-5,11-12,21-27H2,(H,42,46)(H2,40,41,47)
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7.5n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084422
PNG
(CHEMBL3426707)
Show SMILES COc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C41H45N5O7/c1-52-37-15-11-27(17-21-42-26-36(48)31-12-14-35(47)40-32(31)13-16-38(49)45-40)25-34(37)43-39(50)20-24-46-22-18-29(19-23-46)53-41(51)44-33-10-6-5-9-30(33)28-7-3-2-4-8-28/h2-16,25,29,36,42,47-48H,17-24,26H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t36-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337862
PNG
(1-nonylpiperidin-4-yl biphenyl-2-ylcarbamate | CHE...)
Show SMILES CCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-13-20-29-21-18-24(19-22-29)31-27(30)28-26-17-12-11-16-25(26)23-14-9-8-10-15-23/h8-12,14-17,24H,2-7,13,18-22H2,1H3,(H,28,30)
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9.5n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50337886
PNG
((R)-1-(7-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C36H44N4O5/c41-32-17-15-29(30-16-18-34(43)39-35(30)32)33(42)25-37-21-9-2-1-3-10-22-40-23-19-27(20-24-40)45-36(44)38-31-14-8-7-13-28(31)26-11-5-4-6-12-26/h4-8,11-18,27,33,37,41-42H,1-3,9-10,19-25H2,(H,38,44)(H,39,43)/t33-/m0/s1
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10n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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13n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337858
PNG
(1-pentylpiperidin-4-yl biphenyl-2-ylcarbamate | CH...)
Show SMILES CCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-2-3-9-16-25-17-14-20(15-18-25)27-23(26)24-22-13-8-7-12-21(22)19-10-5-4-6-11-19/h4-8,10-13,20H,2-3,9,14-18H2,1H3,(H,24,26)
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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
14n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
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