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Compile Data Set for Download or QSAR

Found 52 hits Enz. Inhib. hit(s) with all data for entry = 50045837   
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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 0.0316n/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))		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=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 |r|
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 |r|
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 |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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 0.126n/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))		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 |r|
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))		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 |r|
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))		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 |r|
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))		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 |r|
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))		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 |r,wU:5.4,wD:1.0,8.11,(.27,-3.7,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;4.01,-6.16,;4.01,-7.7,;5.35,-8.47,;5.35,-10.01,;4.01,-10.78,;2.68,-10.01,;2.68,-8.47,;4.01,-12.32,;5.35,-13.09,;6.42,-12.47,;5.35,-14.63,;6.69,-15.4,;6.69,-16.94,;8.03,-17.71,;8.03,-19.25,;6.69,-20.02,;5.36,-19.25,;5.36,-17.71,;6.69,-21.56,;5.35,-22.33,;4.29,-21.71,;5.35,-23.87,;4.02,-24.64,;2.68,-23.86,;1.35,-24.63,;1.34,-26.17,;2.67,-26.94,;4.01,-26.18,;5.34,-26.95,;6.68,-26.19,;8.01,-26.96,;8,-28.5,;6.66,-29.27,;5.33,-28.49,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;1.33,2.77,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;-2.68,-.77,;-1.33,-1.54,;,-.77,)|
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))		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 |r|
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))		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 |r|
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))		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 |r|
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))		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 |r|
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))		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 |r|
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))		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 |r|
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))		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 |r|
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 |r|
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 |r|
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))		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 |r|
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))		BDBM50084437
PNG
(Batefenterol | GSK961081 | GSK961081A | TD-5959)
Show SMILES COc1cc(NC(=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/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 |r|
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
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 |r|
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
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 |r|
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))		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 |r|
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))		BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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<1.00E+4n/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


(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=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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n/an/an/an/a 0.251n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.251n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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MMDB

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n/an/an/an/a 0.501n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.501n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.251n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.398n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(Homo sapiens (Human))		BDBM50084437
PNG
(Batefenterol | GSK961081 | GSK961081A | TD-5959)
Show SMILES COc1cc(NC(=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/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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n/an/an/an/a 0.251n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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=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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n/an/an/an/a 0.200n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.200n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.251n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.316n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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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n/an/an/an/a 0.398n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.126n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r,wU:5.4,wD:1.0,8.11,(.27,-3.7,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;4.01,-6.16,;4.01,-7.7,;5.35,-8.47,;5.35,-10.01,;4.01,-10.78,;2.68,-10.01,;2.68,-8.47,;4.01,-12.32,;5.35,-13.09,;6.42,-12.47,;5.35,-14.63,;6.69,-15.4,;6.69,-16.94,;8.03,-17.71,;8.03,-19.25,;6.69,-20.02,;5.36,-19.25,;5.36,-17.71,;6.69,-21.56,;5.35,-22.33,;4.29,-21.71,;5.35,-23.87,;4.02,-24.64,;2.68,-23.86,;1.35,-24.63,;1.34,-26.17,;2.67,-26.94,;4.01,-26.18,;5.34,-26.95,;6.68,-26.19,;8.01,-26.96,;8,-28.5,;6.66,-29.27,;5.33,-28.49,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;1.33,2.77,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;-2.68,-.77,;-1.33,-1.54,;,-.77,)|
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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n/an/an/an/a 0.158n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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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n/an/an/an/a<1.00E+4n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(Homo sapiens (Human))		BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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n/an/an/an/a 0.794n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.501n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 1.60n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.158n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.251n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.794n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 50n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 4n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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


(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 |r|
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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n/an/an/an/a 0.100n/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation countin...

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
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