Compile Data Set for Download or QSAR
Found 96 Enz. Inhib. hit(s) with all data for entry = 775
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103783(US8551978, I-53 | US8816088, I-53 | US9572802, Com...)
Show SMILES CC(Cc1ccc(CC(=O)Nc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C50H54N6O7/c1-33(51-32-45(58)41-19-21-44(57)49-42(41)20-22-46(59)54-49)29-34-15-17-35(18-16-34)30-47(60)52-37-11-8-12-38(31-37)55(2)48(61)25-28-56-26-23-39(24-27-56)63-50(62)53-43-14-7-6-13-40(43)36-9-4-3-5-10-36/h3-22,31,33,39,45,51,57-58H,23-30,32H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)/t33?,45-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103779(US8551978, I-49 | US8816088, I-49 | US9394275, I-4...)
Show SMILES C[C@@H](Cc1ccc(CNC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C50H54N6O7/c1-33(51-32-45(58)41-19-21-44(57)48-42(41)20-22-46(59)54-48)29-34-15-17-35(18-16-34)31-52-49(61)37-11-8-12-38(30-37)55(2)47(60)25-28-56-26-23-39(24-27-56)63-50(62)53-43-14-7-6-13-40(43)36-9-4-3-5-10-36/h3-22,30,33,39,45,51,57-58H,23-29,31-32H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)/t33-,45-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103789(US8551978, I-59 | US8816088, I-59 | US9394275, I-5...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
Show InChI InChI=1S/C48H50N6O7/c1-53(46(59)24-27-54-25-22-37(23-26-54)61-48(60)51-41-13-6-5-12-38(41)34-9-3-2-4-10-34)36-11-7-8-33(28-36)29-45(58)50-35-16-14-32(15-17-35)30-49-31-43(56)39-18-20-42(55)47-40(39)19-21-44(57)52-47/h2-21,28,37,43,49,55-56H,22-27,29-31H2,1H3,(H,50,58)(H,51,60)(H,52,57)/t43-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103790(US8551978, I-60 | US8816088, I-60 | US9394275, I-6...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2cc(C)c(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2C)c1
Show InChI InChI=1S/C50H54N6O7/c1-32-27-43(33(2)26-36(32)30-51-31-45(58)40-16-18-44(57)49-41(40)17-19-46(59)54-49)52-47(60)29-34-10-9-13-37(28-34)55(3)48(61)22-25-56-23-20-38(21-24-56)63-50(62)53-42-15-8-7-14-39(42)35-11-5-4-6-12-35/h4-19,26-28,38,45,51,57-58H,20-25,29-31H2,1-3H3,(H,52,60)(H,53,62)(H,54,59)/t45-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103791(US8551978, I-61 | US8816088, I-61 | US9394275, I-6...)
Show SMILES COc1cc(NC(=O)Cc2cccc(c2)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/C49H51ClN6O8/c1-55(47(61)21-24-56-22-19-35(20-23-56)64-49(62)53-40-14-7-6-13-36(40)32-10-4-3-5-11-32)34-12-8-9-31(25-34)26-46(60)52-41-28-44(63-2)33(27-39(41)50)29-51-30-43(58)37-15-17-42(57)48-38(37)16-18-45(59)54-48/h3-18,25,27-28,35,43,51,57-58H,19-24,26,29-30H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)/t43-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103792(US8551978, I-62 | US8816088, I-62 | US9394275, I-6...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
Show InChI InChI=1S/C49H52N6O7/c1-54(47(60)24-28-55-26-22-38(23-27-55)62-49(61)52-42-16-6-5-15-39(42)35-11-3-2-4-12-35)37-14-8-10-34(30-37)31-46(59)51-36-13-7-9-33(29-36)21-25-50-32-44(57)40-17-19-43(56)48-41(40)18-20-45(58)53-48/h2-20,29-30,38,44,50,56-57H,21-28,31-32H2,1H3,(H,51,59)(H,52,61)(H,53,58)/t44-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103793(US8551978, I-63 | US8816088, I-63 | US9394275, I-6...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
Show InChI InChI=1S/C49H52N6O7/c1-54(47(60)25-29-55-27-23-38(24-28-55)62-49(61)52-42-13-6-5-12-39(42)35-9-3-2-4-10-35)37-11-7-8-34(30-37)31-46(59)51-36-16-14-33(15-17-36)22-26-50-32-44(57)40-18-20-43(56)48-41(40)19-21-45(58)53-48/h2-21,30,38,44,50,56-57H,22-29,31-32H2,1H3,(H,51,59)(H,52,61)(H,53,58)/t44-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103795(US8551978, I-65 | US8816088, I-65 | US9394275, I-6...)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CC(=O)NCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1
Show InChI InChI=1S/C50H54N6O7/c1-55(48(61)25-29-56-27-23-39(24-28-56)63-50(62)53-43-13-6-5-12-40(43)37-10-3-2-4-11-37)38-16-14-35(15-17-38)31-47(60)52-32-36-9-7-8-34(30-36)22-26-51-33-45(58)41-18-20-44(57)49-42(41)19-21-46(59)54-49/h2-21,30,39,45,51,57-58H,22-29,31-33H2,1H3,(H,52,60)(H,53,62)(H,54,59)/t45-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103796(US8551978, 322 | US8551978, 323 | US8816088, I-66 ...)
Show SMILES CC(Cc1ccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C51H56N6O7/c1-34(52-33-46(59)42-20-22-45(58)50-43(42)21-23-47(60)55-50)30-35-12-14-37(15-13-35)32-53-48(61)31-36-16-18-39(19-17-36)56(2)49(62)26-29-57-27-24-40(25-28-57)64-51(63)54-44-11-7-6-10-41(44)38-8-4-3-5-9-38/h3-23,34,40,46,52,58-59H,24-33H2,1-2H3,(H,53,61)(H,54,63)(H,55,60)/t34?,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103798(US8551978, I-68 | US8816088, I-68 | US9394275, I-6...)
Show SMILES C[C@H](Cc1cccc(CNC(=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
Show InChI InChI=1S/C51H56N6O7/c1-34(52-33-46(59)42-19-21-45(58)50-43(42)20-22-47(60)55-50)29-36-9-8-10-37(30-36)32-53-48(61)31-35-15-17-39(18-16-35)56(2)49(62)25-28-57-26-23-40(24-27-57)64-51(63)54-44-14-7-6-13-41(44)38-11-4-3-5-12-38/h3-22,30,34,40,46,52,58-59H,23-29,31-33H2,1-2H3,(H,53,61)(H,54,63)(H,55,60)/t34-,46+/m1/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103799(US8551978, I-69 | US8816088, I-69 | US9394275, I-6...)
Show SMILES C[C@@H](Cc1cccc(CNC(=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
Show InChI InChI=1S/C51H56N6O7/c1-34(52-33-46(59)42-19-21-45(58)50-43(42)20-22-47(60)55-50)29-36-9-8-10-37(30-36)32-53-48(61)31-35-15-17-39(18-16-35)56(2)49(62)25-28-57-26-23-40(24-27-57)64-51(63)54-44-14-7-6-13-41(44)38-11-4-3-5-12-38/h3-22,30,34,40,46,52,58-59H,23-29,31-33H2,1-2H3,(H,53,61)(H,54,63)(H,55,60)/t34-,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103801(US8551978, I-71 | US8816088, I-71 | US9394275, I-7...)
Show SMILES CC(Cc1cccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C52H58N6O7/c1-34(53-33-47(60)43-20-22-46(59)51-44(43)21-23-48(61)56-51)30-38-12-9-13-39(35(38)2)32-54-49(62)31-36-16-18-40(19-17-36)57(3)50(63)26-29-58-27-24-41(25-28-58)65-52(64)55-45-15-8-7-14-42(45)37-10-5-4-6-11-37/h4-23,34,41,47,53,59-60H,24-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,47-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103807(US8551978, I-77 | US8816088, I-77 | US9394275, I-7...)
Show SMILES CC(Cc1cccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C51H56N6O7/c1-34(52-33-46(59)42-19-21-45(58)50-43(42)20-22-47(60)55-50)29-36-9-8-10-37(30-36)31-48(61)53-32-35-15-17-39(18-16-35)56(2)49(62)25-28-57-26-23-40(24-27-57)64-51(63)54-44-14-7-6-13-41(44)38-11-4-3-5-12-38/h3-22,30,34,40,46,52,58-59H,23-29,31-33H2,1-2H3,(H,53,61)(H,54,63)(H,55,60)/t34?,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103809(US8551978, I-79 | US8816088, I-79 | US9394275, I-7...)
Show SMILES C[C@@H](Cc1cccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C51H56N6O7/c1-34(52-33-46(59)42-19-21-45(58)50-43(42)20-22-47(60)55-50)29-36-9-8-10-37(30-36)31-48(61)53-32-35-15-17-39(18-16-35)56(2)49(62)25-28-57-26-23-40(24-27-57)64-51(63)54-44-14-7-6-13-41(44)38-11-4-3-5-12-38/h3-22,30,34,40,46,52,58-59H,23-29,31-33H2,1-2H3,(H,53,61)(H,54,63)(H,55,60)/t34-,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103811(US8551978, I-81 | US8816088, I-81 | US9394275, I-8...)
Show SMILES COc1ccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CC(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-38-30-36(15-21-47(38)65-3)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103812(US8551978, I-82 | US8816088, I-82 | US9394275, I-8...)
Show SMILES COc1ccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1C[C@@H](C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-38-30-36(15-21-47(38)65-3)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34-,46+/m1/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103814(US8551978, I-84 | US8816088, I-84 | US9394275, I-8...)
Show SMILES CC(Cc1cc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1F)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C51H55FN6O7/c1-33(53-32-46(60)41-17-20-45(59)50-42(41)18-21-47(61)56-50)28-37-29-35(14-19-43(37)52)30-48(62)54-31-34-12-15-38(16-13-34)57(2)49(63)24-27-58-25-22-39(23-26-58)65-51(64)55-44-11-7-6-10-40(44)36-8-4-3-5-9-36/h3-21,29,33,39,46,53,59-60H,22-28,30-32H2,1-2H3,(H,54,62)(H,55,64)(H,56,61)/t33?,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103815(US8551978, I-85 | US8816088, I-85 | US9394275, I-8...)
Show SMILES CC(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
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-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103817(US8551978, I-88 | US8816088, I-88 | US9394275, I-8...)
Show SMILES CC(Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C52H58N6O7/c1-35(54-34-47(60)43-20-22-46(59)51-44(43)21-23-48(61)56-51)32-37-14-12-36(13-15-37)24-28-53-49(62)33-38-16-18-40(19-17-38)57(2)50(63)27-31-58-29-25-41(26-30-58)65-52(64)55-45-11-7-6-10-42(45)39-8-4-3-5-9-39/h3-23,35,41,47,54,59-60H,24-34H2,1-2H3,(H,53,62)(H,55,64)(H,56,61)/t35?,47-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103818(US8551978, I-89 | US8816088, I-89 | US9394275, I-8...)
Show SMILES C[C@@H](Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C52H58N6O7/c1-35(54-34-47(60)43-20-22-46(59)51-44(43)21-23-48(61)56-51)32-37-14-12-36(13-15-37)24-28-53-49(62)33-38-16-18-40(19-17-38)57(2)50(63)27-31-58-29-25-41(26-30-58)65-52(64)55-45-11-7-6-10-42(45)39-8-4-3-5-9-39/h3-23,35,41,47,54,59-60H,24-34H2,1-2H3,(H,53,62)(H,55,64)(H,56,61)/t35-,47-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103819(US8551978, I-90 | US8816088, I-90 | US9394275, I-9...)
Show SMILES C[C@H](Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C52H58N6O7/c1-35(54-34-47(60)43-20-22-46(59)51-44(43)21-23-48(61)56-51)32-37-14-12-36(13-15-37)24-28-53-49(62)33-38-16-18-40(19-17-38)57(2)50(63)27-31-58-29-25-41(26-30-58)65-52(64)55-45-11-7-6-10-42(45)39-8-4-3-5-9-39/h3-23,35,41,47,54,59-60H,24-34H2,1-2H3,(H,53,62)(H,55,64)(H,56,61)/t35-,47+/m1/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103823(US8551978, I-94 | US8816088, I-94 | US9394275, I-9...)
Show SMILES COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C52H58N6O8/c1-34(53-33-46(60)42-18-20-45(59)51-43(42)19-22-48(61)56-51)29-36-15-21-47(65-3)38(30-36)31-49(62)54-32-35-13-16-39(17-14-35)57(2)50(63)25-28-58-26-23-40(24-27-58)66-52(64)55-44-12-8-7-11-41(44)37-9-5-4-6-10-37/h4-22,30,34,40,46,53,59-60H,23-29,31-33H2,1-3H3,(H,54,62)(H,55,64)(H,56,61)/t34?,46-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM290220(US9572802, Compound I-96)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CNC(=O)Cc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM6354(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103738(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103739(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103740(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103741(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103742(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM143688(US9572802, Compound I-7 | US9682957, I-7)
Show SMILES CN(CCCC(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM38242(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103744(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103745(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103746(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103747(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM238344(US9394275, I-13 | US9572802, Compound I-13 | US968...)
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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM6384(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103748(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103749(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103750(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM6387(US8816088, 18 | US9394275, I-18 | US9572802, Compo...)
Show SMILES CN(CCCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C47H56N6O7/c1-31-28-40(32(2)27-34(31)29-48-30-42(55)37-16-18-41(54)46-38(37)17-19-44(57)51-46)49-43(56)15-9-10-23-52(3)45(58)22-26-53-24-20-35(21-25-53)60-47(59)50-39-14-8-7-13-36(39)33-11-5-4-6-12-33/h4-8,11-14,16-19,27-28,35,42,48,54-55H,9-10,15,20-26,29-30H2,1-3H3,(H,49,56)(H,50,59)(H,51,57)/t42-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103751(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103752(US8551978, I-20 | US8816088, I-20 | US9394275, I-2...)
Show SMILES CN(CCCCC(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-51(44(57)24-29-52-27-22-35(23-28-52)59-46(58)49-39-15-6-5-14-36(39)33-11-3-2-4-12-33)26-8-7-16-42(55)48-34-13-9-10-32(30-34)21-25-47-31-41(54)37-17-19-40(53)45-38(37)18-20-43(56)50-45/h2-6,9-15,17-20,30,35,41,47,53-54H,7-8,16,21-29,31H2,1H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103753(US8551978, I-21 | US8816088, I-21 | US9394275, I-2...)
Show SMILES CN(CCCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-51(44(57)25-30-52-28-23-35(24-29-52)59-46(58)49-39-12-6-5-11-36(39)33-9-3-2-4-10-33)27-8-7-13-42(55)48-34-16-14-32(15-17-34)22-26-47-31-41(54)37-18-20-40(53)45-38(37)19-21-43(56)50-45/h2-6,9-12,14-21,35,41,47,53-54H,7-8,13,22-31H2,1H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103754(US8551978, I-22 | US8816088, I-22 | US9394275, I-2...)
Show SMILES CC(Cc1cccc(CC(=O)NCCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C48H58N6O7/c1-33(50-32-43(56)39-17-19-42(55)47-40(39)18-20-44(57)52-47)29-34-11-10-12-35(30-34)31-45(58)49-24-8-9-25-53(2)46(59)23-28-54-26-21-37(22-27-54)61-48(60)51-41-16-7-6-15-38(41)36-13-4-3-5-14-36/h3-7,10-20,30,33,37,43,50,55-56H,8-9,21-29,31-32H2,1-2H3,(H,49,58)(H,51,60)(H,52,57)/t33?,43-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103756(US8551978, I-24 | US8816088, I-24 | US9394275, I-2...)
Show SMILES C[C@@H](Cc1cccc(CC(=O)NCCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C48H58N6O7/c1-33(50-32-43(56)39-17-19-42(55)47-40(39)18-20-44(57)52-47)29-34-11-10-12-35(30-34)31-45(58)49-24-8-9-25-53(2)46(59)23-28-54-26-21-37(22-27-54)61-48(60)51-41-16-7-6-15-38(41)36-13-4-3-5-14-36/h3-7,10-20,30,33,37,43,50,55-56H,8-9,21-29,31-32H2,1-2H3,(H,49,58)(H,51,60)(H,52,57)/t33-,43-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103756(US8551978, I-24 | US8816088, I-24 | US9394275, I-2...)
Show SMILES C[C@@H](Cc1cccc(CC(=O)NCCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C48H58N6O7/c1-33(50-32-43(56)39-17-19-42(55)47-40(39)18-20-44(57)52-47)29-34-11-10-12-35(30-34)31-45(58)49-24-8-9-25-53(2)46(59)23-28-54-26-21-37(22-27-54)61-48(60)51-41-16-7-6-15-38(41)36-13-4-3-5-14-36/h3-7,10-20,30,33,37,43,50,55-56H,8-9,21-29,31-32H2,1-2H3,(H,49,58)(H,51,60)(H,52,57)/t33-,43-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM6427(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
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
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103758(US8551978, I-27 | US8816088, I-27 | US9394275, I-2...)
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)cc1C
Show InChI InChI=1S/C48H50N6O7/c1-31-27-32(29-49-30-43(56)38-16-19-42(55)46-39(38)17-20-44(57)52-46)15-18-40(31)50-47(59)34-11-8-12-35(28-34)53(2)45(58)23-26-54-24-21-36(22-25-54)61-48(60)51-41-14-7-6-13-37(41)33-9-4-3-5-10-33/h3-20,27-28,36,43,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t43-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Theravance Respiratory Company LLC

US Patent
LigandPNGBDBM103760(US8551978, I-29 | US8816088, I-29 | US9394275, I-2...)
Show SMILES COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1
Affinity DataKi:  0.100nMAssay Description:compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...More data for this Ligand-Target Pair
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