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Compile Data Set for Download or QSAR

Found 3231 hits Enz. Inhib. hit(s) with Target = 'Muscarinic acetylcholine receptor M3'   
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))
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 |TLB:11:5:1:8.10|
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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0.00980n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
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 |r|
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
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50021919
PNG
(CHEMBL3298595)
Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ccsc1-c1ccccc1
Show InChI InChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H
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0.0200n/an/an/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland


Bioorg Med Chem 22: 3478-87 (2014)


Article DOI: 10.1016/j.bmc.2014.04.031
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412728
PNG
(CHEMBL521523)
Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CC4CCNCC4)c3)ccc2F)CCN1 |r|
Show InChI InChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 5915-8 (2008)


Article DOI: 10.1021/jm800935u
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 |TLB:11:5:1:8.10|
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
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 |TLB:11:5:1:8.10|
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
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50021928
PNG
(CHEMBL3298599)
Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1cccc(Cl)c1
Show InChI InChI=1S/C18H20ClN3O2S.HI/c1-22-8-5-18(6-9-22,7-10-22)24-17(23)21-16-15(25-12-20-16)13-3-2-4-14(19)11-13;/h2-4,11-12H,5-10H2,1H3;1H
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0.0490n/an/an/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland


Bioorg Med Chem 22: 3478-87 (2014)


Article DOI: 10.1016/j.bmc.2014.04.031
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50355612
PNG
(CHEMBL1910848)
Show SMILES CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1ccccc1
Show InChI InChI=1S/C28H32N2O2/c1-27(2,30-20-25(21-30)32-24-16-10-5-11-17-24)18-19-28(26(29)31,22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3,(H2,29,31)
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0.0490n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents a...


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176723
PNG
((R)-3-(3-methoxyquinuclidin-3-yl)-1,1-di(thiophen-...)
Show SMILES CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccs1)c1cccs1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-4.55,6.62,;-3.06,6.24,;-2.65,4.75,;-2.46,3.37,;-.93,4.03,;.43,3.4,;.16,4.79,;-1.19,5.39,;-1.12,7.02,;-.67,5.92,;-4.15,4.35,;-5.64,3.96,;-7.13,3.56,;-7.52,5.04,;-8.62,3.16,;-9.16,1.72,;-10.68,1.79,;-11.09,3.3,;-9.81,4.14,;-6.73,2.08,;-5.29,1.53,;-5.36,.02,;-6.86,-.39,;-7.7,.89,)|
Show InChI InChI=1S/C19H21NO2S2/c1-22-18(14-20-10-6-15(18)7-11-20)8-9-19(21,16-4-2-12-23-16)17-5-3-13-24-17/h2-5,12-13,15,21H,6-7,10-11,14H2,1H3/t18-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M3 receptor


Bioorg Med Chem Lett 16: 373-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.079
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 |r|
Show InChI InChI=1/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-/s2
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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
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 |TLB:11:5:1:8.10|
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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0.0510n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents a...


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50021904
PNG
(CHEMBL3298588)
Show SMILES Cl.O=C(Nc1ccsc1-c1ccccc1)OC12CCN(CC1)CC2
Show InChI InChI=1S/C18H20N2O2S.ClH/c21-17(22-18-7-10-20(11-8-18)12-9-18)19-15-6-13-23-16(15)14-4-2-1-3-5-14;/h1-6,13H,7-12H2,(H,19,21);1H
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0.0560n/an/an/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland


Bioorg Med Chem 22: 3478-87 (2014)


Article DOI: 10.1016/j.bmc.2014.04.031
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50267614
PNG
(4-[Hydroxy(diphenyl)methyl]-1-{2-[(phenylmethyl)ox...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
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0.0600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M3 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50021922
PNG
(CHEMBL3298596)
Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1ccccc1
Show InChI InChI=1S/C18H21N3O2S.HI/c1-21-10-7-18(8-11-21,9-12-21)23-17(22)20-16-15(24-13-19-16)14-5-3-2-4-6-14;/h2-6,13H,7-12H2,1H3;1H
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0.0640n/an/an/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland


Bioorg Med Chem 22: 3478-87 (2014)


Article DOI: 10.1016/j.bmc.2014.04.031
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
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 |TLB:11:5:1:8.10|
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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0.0750n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
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 |r|
Show InChI InChI=1/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-/s2
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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
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176735
PNG
((R)-3-(3-methoxyquinuclidin-3-yl)-1,1-di(thiophen-...)
Show SMILES CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccsc1)c1ccsc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(9.1,6.91,;10.59,6.52,;11,5.02,;11.19,3.64,;12.73,4.3,;14.09,3.67,;13.82,5.06,;12.47,5.67,;12.54,7.31,;12.98,6.2,;9.5,4.63,;8,4.23,;6.51,3.83,;6.11,5.32,;5.02,3.44,;4.48,2,;2.91,2.09,;2.52,3.58,;3.83,4.41,;6.91,2.35,;8.33,1.8,;8.24,.24,;6.76,-.15,;5.94,1.16,)|
Show InChI InChI=1S/C19H21NO2S2/c1-22-18(14-20-8-2-15(18)3-9-20)6-7-19(21,16-4-10-23-12-16)17-5-11-24-13-17/h4-5,10-13,15,21H,2-3,8-9,14H2,1H3/t18-/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M3 receptor


Bioorg Med Chem Lett 16: 373-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.079
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM81768
PNG
(BENZYLIC ACID | CAS_6581-06-2 | NSC_5311391 | Quin...)
Show SMILES OC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
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0.0800n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Biochem Pharmacol 45: 2352-4 (1993)


Article DOI: 10.1002/cbic.201500119
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM81768
PNG
(BENZYLIC ACID | CAS_6581-06-2 | NSC_5311391 | Quin...)
Show SMILES OC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
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0.0880n/an/an/an/an/an/an/an/a



Mayo Clinic Jacksonville

Curated by PDSP Ki Database




J Pharmacol Exp Ther 260: 576-80 (1992)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Cavia porcellus)
BDBM50055978
PNG
(4-((R)-2-Cyclohexyl-2-hydroxy-2-phenyl-acetoxy)-1,...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H32NO3/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3,5-6,9-10,18-19,24H,4,7-8,11-16H2,1-2H3/q+1/t21-/m0/s1
MMDB

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0.0900n/an/an/an/an/an/an/an/a



Groningen University Hospital

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M3 was determined in guinea pig ileum


J Med Chem 40: 117-24 (1997)


Article DOI: 10.1021/jm960374w
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343152
PNG
(CHEMBL1773196 | N-(3-(3-((R)-3-(diisopropylamino)-...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C45H61N3O5/c1-31(2)48(32(3)4)23-21-39(36-15-8-7-9-16-36)40-25-33(17-19-42(40)51)14-11-22-46-44(53)26-34-12-10-13-35(24-34)28-45(5,6)47-29-43(52)37-18-20-41(50)38(27-37)30-49/h7-10,12-13,15-20,24-25,27,31-32,39,43,47,49-52H,11,14,21-23,26,28-30H2,1-6H3,(H,46,53)/t39-,43+/m1/s1
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0.0910n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50011851
PNG
(2,2-Diphenyl-propionic acid 6-methyl-6-aza-bicyclo...)
Show SMILES CN1CC2CC1CC(C2)OC(=O)C(C)(c1ccccc1)c1ccccc1 |TLB:9:7:1.2:4,THB:0:1:4:6.7.8|
Show InChI InChI=1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3
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0.0986n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL




J Med Chem 34: 3164-71 (1991)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM6427
PNG
(US8551978, I-25 | US8816088, 25 | US9572802, Compo...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
Show InChI InChI=1S/C47H48N6O7/c1-52(44(57)24-27-53-25-22-36(23-26-53)60-47(59)50-40-13-6-5-12-37(40)32-8-3-2-4-9-32)35-11-7-10-33(28-35)46(58)49-34-16-14-31(15-17-34)29-48-30-42(55)38-18-20-41(54)45-39(38)19-21-43(56)51-45/h2-21,28,36,42,48,54-55H,22-27,29-30H2,1H3,(H,49,58)(H,50,59)(H,51,56)/t42-/m0/s1
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US Patent
0.100n/an/an/an/an/an/an/an/a



Theravance Respiratory Company, LLC

US Patent


Assay Description
Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell me...


US Patent US8816088 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM6449
PNG
(US8551978, I-87 | US8816088, 87 | US9394275, I-7 |...)
Show SMILES C[C@H](Cc1cccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C52H58N6O7/c1-35(54-34-47(60)43-19-21-46(59)51-44(43)20-22-48(61)56-51)31-38-10-8-9-36(32-38)23-27-53-49(62)33-37-15-17-40(18-16-37)57(2)50(63)26-30-58-28-24-41(25-29-58)65-52(64)55-45-14-7-6-13-42(45)39-11-4-3-5-12-39/h3-22,32,35,41,47,54,59-60H,23-31,33-34H2,1-2H3,(H,53,62)(H,55,64)(H,56,61)/t35-,47+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Theravance Respiratory Company, LLC

US Patent


Assay Description
Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell me...


US Patent US8816088 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM6427
PNG
(US8551978, I-25 | US8816088, 25 | US9572802, Compo...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
Show InChI InChI=1S/C47H48N6O7/c1-52(44(57)24-27-53-25-22-36(23-26-53)60-47(59)50-40-13-6-5-12-37(40)32-8-3-2-4-9-32)35-11-7-10-33(28-35)46(58)49-34-16-14-31(15-17-34)29-48-30-42(55)38-18-20-41(54)45-39(38)19-21-43(56)51-45/h2-21,28,36,42,48,54-55H,22-27,29-30H2,1H3,(H,49,58)(H,50,59)(H,51,56)/t42-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM6449
PNG
(US8551978, I-87 | US8816088, 87 | US9394275, I-7 |...)
Show SMILES C[C@H](Cc1cccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C52H58N6O7/c1-35(54-34-47(60)43-19-21-46(59)51-44(43)20-22-48(61)56-51)31-38-10-8-9-36(32-38)23-27-53-49(62)33-37-15-17-40(18-16-37)57(2)50(63)26-30-58-28-24-41(25-29-58)65-52(64)55-45-14-7-6-13-42(45)39-11-4-3-5-12-39/h3-22,32,35,41,47,54,59-60H,23-31,33-34H2,1-2H3,(H,53,62)(H,55,64)(H,56,61)/t35-,47+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM6354
PNG
(US8551978, I-1 | US8816088, 1 | US9394275, I-1 | U...)
Show SMILES CN(CCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C44H50N6O7/c1-49(42(55)23-27-50-25-21-33(22-26-50)57-44(56)47-37-11-6-5-10-34(37)31-8-3-2-4-9-31)24-7-12-40(53)46-32-15-13-30(14-16-32)28-45-29-39(52)35-17-19-38(51)43-36(35)18-20-41(54)48-43/h2-6,8-11,13-20,33,39,45,51-52H,7,12,21-29H2,1H3,(H,46,53)(H,47,56)(H,48,54)/t39-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM38242
PNG
(US8551978, I-7 | US8551978, I-8 | US9394275, I-8 |...)
Show SMILES CN(CCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C45H52N6O7/c1-50(43(56)24-29-51-27-22-34(23-28-51)58-45(57)48-38-11-6-5-10-35(38)32-8-3-2-4-9-32)26-7-12-41(54)47-33-15-13-31(14-16-33)21-25-46-30-40(53)36-17-19-39(52)44-37(36)18-20-42(55)49-44/h2-6,8-11,13-20,34,40,46,52-53H,7,12,21-30H2,1H3,(H,47,54)(H,48,57)(H,49,55)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM38243
PNG
(US8551978, I-13)
Show SMILES C[C@@H](Cc1ccc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C46H54N6O7/c1-31(47-30-41(54)37-18-20-40(53)45-38(37)19-21-43(56)50-45)29-32-14-16-34(17-15-32)48-42(55)13-8-25-51(2)44(57)24-28-52-26-22-35(23-27-52)59-46(58)49-39-12-7-6-11-36(39)33-9-4-3-5-10-33/h3-7,9-12,14-21,31,35,41,47,53-54H,8,13,22-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t31-,41-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM6384
PNG
(US8551978, I-14 | US8816088, 14 | US8816088, I-15 ...)
Show SMILES CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C45H52N6O7/c1-50(43(56)24-28-51-26-22-34(23-27-51)58-45(57)48-38-12-6-5-11-35(38)32-9-3-2-4-10-32)25-8-7-13-41(54)47-33-16-14-31(15-17-33)29-46-30-40(53)36-18-20-39(52)44-37(36)19-21-42(55)49-44/h2-6,9-12,14-21,34,40,46,52-53H,7-8,13,22-30H2,1H3,(H,47,54)(H,48,57)(H,49,55)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103738
PNG
(US8551978, I-2 | US8816088, I-2 | US9394275, I-2 |...)
Show SMILES CN(CCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C45H52N6O7/c1-30-27-31(28-46-29-40(53)35-15-18-39(52)44-36(35)16-19-42(55)49-44)14-17-37(30)47-41(54)13-8-23-50(2)43(56)22-26-51-24-20-33(21-25-51)58-45(57)48-38-12-7-6-11-34(38)32-9-4-3-5-10-32/h3-7,9-12,14-19,27,33,40,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103739
PNG
(US8551978, I-3 | US8816088, I-3 | US9394275, I-3 |...)
Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103740
PNG
(US8551978, 266 | US8816088, I-4 | US9394275, I-4 |...)
Show SMILES COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-33(21-25-51)59-45(57)48-37-12-7-6-11-34(37)30-9-4-3-5-10-30)23-8-13-41(54)47-32-15-14-31(40(27-32)58-2)28-46-29-39(53)35-16-18-38(52)44-36(35)17-19-42(55)49-44/h3-7,9-12,14-19,27,33,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103742
PNG
(US8551978, I-6 | US8816088, I-6 | US9394275, I-6 |...)
Show SMILES COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C45H51ClN6O8/c1-51(43(57)20-24-52-22-18-31(19-23-52)60-45(58)49-36-12-7-6-11-32(36)29-9-4-3-5-10-29)21-8-13-41(55)48-37-26-40(59-2)30(25-35(37)46)27-47-28-39(54)33-14-16-38(53)44-34(33)15-17-42(56)50-44/h3-7,9-12,14-17,25-26,31,39,47,53-54H,8,13,18-24,27-28H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t39-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM38242
PNG
(US8551978, I-7 | US8551978, I-8 | US9394275, I-8 |...)
Show SMILES CN(CCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C45H52N6O7/c1-50(43(56)24-29-51-27-22-34(23-28-51)58-45(57)48-38-11-6-5-10-35(38)32-8-3-2-4-9-32)26-7-12-41(54)47-33-15-13-31(14-16-33)21-25-46-30-40(53)36-17-19-39(52)44-37(36)18-20-42(55)49-44/h2-6,8-11,13-20,34,40,46,52-53H,7,12,21-30H2,1H3,(H,47,54)(H,48,57)(H,49,55)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103744
PNG
(US8551978, I-9 | US8816088, I-9 | US9394275, I-9 |...)
Show SMILES COc1ccc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-28-52-26-21-34(22-27-52)60-46(58)49-38-12-7-6-11-35(38)31-9-4-3-5-10-31)25-8-13-42(55)48-33-14-18-41(59-2)32(29-33)20-24-47-30-40(54)36-15-17-39(53)45-37(36)16-19-43(56)50-45/h3-7,9-12,14-19,29,34,40,47,53-54H,8,13,20-28,30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103745
PNG
(US8551978, I-10 | US8816088, I-10 | US9394275, I-1...)
Show SMILES CC(Cc1cccc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C46H54N6O7/c1-31(47-30-41(54)37-17-19-40(53)45-38(37)18-20-43(56)50-45)28-32-10-8-13-34(29-32)48-42(55)16-9-24-51(2)44(57)23-27-52-25-21-35(22-26-52)59-46(58)49-39-15-7-6-14-36(39)33-11-4-3-5-12-33/h3-8,10-15,17-20,29,31,35,41,47,53-54H,9,16,21-28,30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t31?,41-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103746
PNG
(US8551978, I-11 | US8816088, I-11 | US9394275, I-1...)
Show SMILES CC(Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C47H56N6O7/c1-32(49-31-42(55)38-16-18-41(54)46-39(38)17-19-43(56)51-46)28-33-10-8-11-34(29-33)30-44(57)48-23-9-24-52(2)45(58)22-27-53-25-20-36(21-26-53)60-47(59)50-40-15-7-6-14-37(40)35-12-4-3-5-13-35/h3-8,10-19,29,32,36,42,49,54-55H,9,20-28,30-31H2,1-2H3,(H,48,57)(H,50,59)(H,51,56)/t32?,42-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103747
PNG
(US8551978, I-12 | US8816088, I-12 | US9394275, I-1...)
Show SMILES C[C@H](Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C47H56N6O7/c1-32(49-31-42(55)38-16-18-41(54)46-39(38)17-19-43(56)51-46)28-33-10-8-11-34(29-33)30-44(57)48-23-9-24-52(2)45(58)22-27-53-25-20-36(21-26-53)60-47(59)50-40-15-7-6-14-37(40)35-12-4-3-5-13-35/h3-8,10-19,29,32,36,42,49,54-55H,9,20-28,30-31H2,1-2H3,(H,48,57)(H,50,59)(H,51,56)/t32-,42+/m1/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103748
PNG
(US8551978, I-15 | US9394275, I-15 | US9572802, Com...)
Show SMILES CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C46H54N6O7/c1-31-28-32(29-47-30-41(54)36-16-19-40(53)45-37(36)17-20-43(56)50-45)15-18-38(31)48-42(55)14-8-9-24-51(2)44(57)23-27-52-25-21-34(22-26-52)59-46(58)49-39-13-7-6-12-35(39)33-10-4-3-5-11-33/h3-7,10-13,15-20,28,34,41,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103749
PNG
(US8551978, I-16 | US8816088, I-16 | US9394275, I-1...)
Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-33(22-26-52)60-46(58)49-37-13-7-6-12-34(37)32-10-4-3-5-11-32)24-9-8-14-42(55)48-38-18-15-31(28-41(38)59-2)29-47-30-40(54)35-16-19-39(53)45-36(35)17-20-43(56)50-45/h3-7,10-13,15-20,28,33,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103750
PNG
(US8551978, I-17 | US8816088, I-17 | US9394275, I-1...)
Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-34(22-26-52)60-46(58)49-38-13-7-6-12-35(38)31-10-4-3-5-11-31)24-9-8-14-42(55)48-33-16-15-32(41(28-33)59-2)29-47-30-40(54)36-17-19-39(53)45-37(36)18-20-43(56)50-45/h3-7,10-13,15-20,28,34,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/m0/s1
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Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM103751
PNG
(US8551978, I-19 | US8816088, I-19 | US9394275, I-1...)
Show SMILES COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/t40-/m0/s1
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
0.100n/an/an/an/an/an/an/an/a



Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)

More data for this
Ligand-Target Pair
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