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Compile Data Set for Download or QSAR

Found 60 hits with Last Name = 'aiguade bosch' and Initial = 'j'   
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


(Homo sapiens (Human))
BDBM200747
PNG
(US9233108, 9)
Show SMILES COc1cc(-c2noc(CCCN(C)[C@H]3CC[C@@H](CC3)OC(=O)C(O)(c3cccs3)c3cccs3)n2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H44ClN5O8S2/c1-47(25-9-11-26(12-10-25)54-40(51)41(52,34-6-4-18-56-34)35-7-5-19-57-35)17-3-8-37-45-39(46-55-37)29-21-33(53-2)24(20-30(29)42)22-43-23-32(49)27-13-15-31(48)38-28(27)14-16-36(50)44-38/h4-7,13-16,18-21,25-26,32,43,48-49,52H,3,8-12,17,22-23H2,1-2H3,(H,44,50)/t25-,26-,32-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221898
PNG
(US9315463, 1)
Show SMILES CN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C37H49N3O6S2/c1-40(26-13-15-27(16-14-26)46-36(44)37(45,32-11-9-23-47-32)33-12-10-24-48-33)22-8-6-4-2-3-5-7-21-38-25-31(42)28-17-19-30(41)35-29(28)18-20-34(43)39-35/h9-12,17-20,23-24,26-27,31,38,41-42,45H,2-8,13-16,21-22,25H2,1H3,(H,39,43)/t26?,27-,31-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221909
PNG
(US9315463, 25)
Show SMILES COc1cc(OCCCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H46ClN3O8S2/c1-44(26-9-11-27(12-10-26)52-39(48)40(49,35-7-5-19-53-35)36-8-6-20-54-36)17-3-4-18-51-34-22-33(50-2)25(21-30(34)41)23-42-24-32(46)28-13-15-31(45)38-29(28)14-16-37(47)43-38/h5-8,13-16,19-22,26-27,32,42,45-46,49H,3-4,9-12,17-18,23-24H2,1-2H3,(H,43,47)/t26-,27-,32-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200741
PNG
(US9233108, 1)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C39H42N4O8S2/c1-42(25-8-10-26(11-9-25)50-37(47)39(49,33-5-2-19-52-33)34-6-3-20-53-34)17-4-18-43-29-14-7-24(21-32(29)51-38(43)48)22-40-23-31(45)27-12-15-30(44)36-28(27)13-16-35(46)41-36/h2-3,5-7,12-16,19-21,25-26,31,40,44-45,49H,4,8-11,17-18,22-23H2,1H3,(H,41,46)/t25-,26-,31-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221910
PNG
(US9315463, 26)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2NC(=O)COc12
Show InChI InChI=1S/C38H43ClN4O10S2/c1-43(23-7-9-24(10-8-23)53-36(47)38(49,31-5-3-15-54-31)32-6-4-16-55-32)13-14-51-37(48)41-27-18-30(50-2)22(17-26(27)39)19-40-20-29(45)25-11-12-28(44)34-35(25)52-21-33(46)42-34/h3-6,11-12,15-18,23-24,29,40,44-45,49H,7-10,13-14,19-21H2,1-2H3,(H,41,48)(H,42,46)/t23-,24-,29-/m0/s1
PDB
MMDB

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n/an/a 0.380n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200742
PNG
(US9233108, 2)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2[nH]c1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C39H43N5O7S2/c1-43(25-8-10-26(11-9-25)51-37(48)39(50,33-5-2-19-52-33)34-6-3-20-53-34)17-4-18-44-30-14-7-24(21-29(30)41-38(44)49)22-40-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)42-36/h2-3,5-7,12-16,19-21,25-26,32,40,45-46,50H,4,8-11,17-18,22-23H2,1H3,(H,41,49)(H,42,47)/t25-,26-,32-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200744
PNG
(US9233108, 5)
Show SMILES CN(CCCc1nc(no1)-c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C40H43N5O7S2/c1-45(27-12-14-28(15-13-27)51-39(49)40(50,33-5-3-21-53-33)34-6-4-22-54-34)20-2-7-36-43-38(44-52-36)26-10-8-25(9-11-26)23-41-24-32(47)29-16-18-31(46)37-30(29)17-19-35(48)42-37/h3-6,8-11,16-19,21-22,27-28,32,41,46-47,50H,2,7,12-15,20,23-24H2,1H3,(H,42,48)/t27-,28-,32-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200753
PNG
(US9233108, 18)
Show SMILES CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4NC(=O)COc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)[C@@](O)(C1CCCC1)c1cccs1
Show InChI InChI=1S/C38H48N6O7S/c1-43(26-10-12-27(13-11-26)51-37(48)38(49,25-6-2-3-7-25)33-8-4-19-52-33)17-5-18-44-30-15-9-24(20-29(30)41-42-44)21-39-22-32(46)28-14-16-31(45)35-36(28)50-23-34(47)40-35/h4,8-9,14-16,19-20,25-27,32,39,45-46,49H,2-3,5-7,10-13,17-18,21-23H2,1H3,(H,40,47)/t26-,27-,32-,38+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200748
PNG
(US9233108, 10)
Show SMILES COc1cc(OCC(=O)N(C)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H47ClN4O9S2/c1-45(26-8-10-27(11-9-26)55-40(51)41(52,35-6-4-18-56-35)36-7-5-19-57-36)16-17-46(2)38(50)24-54-34-21-33(53-3)25(20-30(34)42)22-43-23-32(48)28-12-14-31(47)39-29(28)13-15-37(49)44-39/h4-7,12-15,18-21,26-27,32,43,47-48,52H,8-11,16-17,22-24H2,1-3H3,(H,44,49)/t26-,27-,32-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200749
PNG
(US9233108, 11)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2sc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C39H42N4O7S3/c1-42(25-8-10-26(11-9-25)50-37(47)39(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-43-29-14-7-24(21-32(29)53-38(43)48)22-40-23-31(45)27-12-15-30(44)36-28(27)13-16-35(46)41-36/h2-3,5-7,12-16,19-21,25-26,31,40,44-45,49H,4,8-11,17-18,22-23H2,1H3,(H,41,46)/t25-,26-,31-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200752
PNG
(US9233108, 17)
Show SMILES CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)[C@@](O)(C1CCCC1)c1cccs1
Show InChI InChI=1S/C39H48N6O6S/c1-44(27-10-12-28(13-11-27)51-38(49)39(50,26-6-2-3-7-26)35-8-4-21-52-35)19-5-20-45-32-16-9-25(22-31(32)42-43-45)23-40-24-34(47)29-14-17-33(46)37-30(29)15-18-36(48)41-37/h4,8-9,14-18,21-22,26-28,34,40,46-47,50H,2-3,5-7,10-13,19-20,23-24H2,1H3,(H,41,48)/t27-,28-,34-,39+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200743
PNG
(US9233108, 4)
Show SMILES CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C40H44N4O6S2/c1-43(28-8-10-29(11-9-28)50-39(48)40(49,35-5-2-21-51-35)36-6-3-22-52-36)18-4-19-44-20-17-27-23-26(7-14-32(27)44)24-41-25-34(46)30-12-15-33(45)38-31(30)13-16-37(47)42-38/h2-3,5-7,12-17,20-23,28-29,34,41,45-46,49H,4,8-11,18-19,24-25H2,1H3,(H,42,47)/t28-,29-,34-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221907
PNG
(US9315463, 20)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H45ClN4O8S2/c1-45(25-7-9-26(10-8-25)53-39(50)40(51,34-5-3-19-54-34)35-6-4-20-55-35)18-16-37(49)43-30-22-33(52-2)24(21-29(30)41)15-17-42-23-32(47)27-11-13-31(46)38-28(27)12-14-36(48)44-38/h3-6,11-14,19-22,25-26,32,42,46-47,51H,7-10,15-18,23H2,1-2H3,(H,43,49)(H,44,48)/t25-,26-,32-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200754
PNG
(US9233108, 19)
Show SMILES CN(CCCn1c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C40H44N4O8S2/c1-43(26-8-10-27(11-9-26)51-38(48)40(50,34-5-2-21-53-34)35-6-3-22-54-35)19-4-20-44-30-14-7-25(23-33(30)52-39(44)49)17-18-41-24-32(46)28-12-15-31(45)37-29(28)13-16-36(47)42-37/h2-3,5-7,12-16,21-23,26-27,32,41,45-46,50H,4,8-11,17-20,24H2,1H3,(H,42,47)/t26-,27-,32-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200750
PNG
(US9233108, 15)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C1(C)c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C44H46N4O8/c1-44(32-8-3-5-10-37(32)55-38-11-6-4-9-33(38)44)42(52)54-29-15-13-28(14-16-29)47(2)22-7-23-48-34-19-12-27(24-39(34)56-43(48)53)25-45-26-36(50)30-17-20-35(49)41-31(30)18-21-40(51)46-41/h3-6,8-12,17-21,24,28-29,36,45,49-50H,7,13-16,22-23,25-26H2,1-2H3,(H,46,51)/t28-,29-,36-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221904
PNG
(US9315463, 15)
Show SMILES COc1cc(NC(=O)CCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43ClN4O8S2/c1-51-32-20-29(28(40)19-23(32)21-41-22-31(46)26-12-14-30(45)37-27(26)13-15-36(48)44-37)43-35(47)7-2-16-42-24-8-10-25(11-9-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34/h3-6,12-15,17-20,24-25,31,41-42,45-46,50H,2,7-11,16,21-22H2,1H3,(H,43,47)(H,44,48)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221900
PNG
(US9315463, 9)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43ClN4O8S2/c1-44(24-7-9-25(10-8-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221912
PNG
(US9315463, 29)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H49ClN4O9S/c1-45(26-9-11-27(12-10-26)54-38(49)40(51,25-6-3-4-7-25)35-8-5-19-55-35)17-18-53-39(50)43-31-21-34(52-2)24(20-30(31)41)22-42-23-33(47)28-13-15-32(46)37-29(28)14-16-36(48)44-37/h5,8,13-16,19-21,25-27,33,42,46-47,51H,3-4,6-7,9-12,17-18,22-23H2,1-2H3,(H,43,50)(H,44,48)/t26-,27-,33-,40+/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221899
PNG
(US9315463, 2)
Show SMILES CN(CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C38H43N3O7S2/c1-41(26-8-12-28(13-9-26)48-37(45)38(46,33-4-2-22-49-33)34-5-3-23-50-34)20-21-47-27-10-6-25(7-11-27)18-19-39-24-32(43)29-14-16-31(42)36-30(29)15-17-35(44)40-36/h2-7,10-11,14-17,22-23,26,28,32,39,42-43,46H,8-9,12-13,18-21,24H2,1H3,(H,40,44)/t26?,28-,32-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221911
PNG
(US9315463, 28)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C42H51ClN4O9/c1-47(29-12-14-30(15-13-29)56-40(51)42(53,28-10-6-7-11-28)27-8-4-3-5-9-27)20-21-55-41(52)45-34-23-37(54-2)26(22-33(34)43)24-44-25-36(49)31-16-18-35(48)39-32(31)17-19-38(50)46-39/h3-5,8-9,16-19,22-23,28-30,36,44,48-49,53H,6-7,10-15,20-21,24-25H2,1-2H3,(H,45,52)(H,46,50)/t29-,30-,36-,42-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200753
PNG
(US9233108, 18)
Show SMILES CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4NC(=O)COc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)[C@@](O)(C1CCCC1)c1cccs1
Show InChI InChI=1S/C38H48N6O7S/c1-43(26-10-12-27(13-11-26)51-37(48)38(49,25-6-2-3-7-25)33-8-4-19-52-33)17-5-18-44-30-15-9-24(20-29(30)41-42-44)21-39-22-32(46)28-14-16-31(45)35-36(28)50-23-34(47)40-35/h4,8-9,14-16,19-20,25-27,32,39,45-46,49H,2-3,5-7,10-13,17-18,21-23H2,1H3,(H,40,47)/t26-,27-,32-,38+/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200745
PNG
(US9233108, 6)
Show SMILES CN(CCN(C)C(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(C([O-])=O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C40H46N4O8S2/c1-43(27-9-13-29(14-10-27)52-40(39(49)50,34-5-3-21-53-34)35-6-4-22-54-35)19-20-44(2)37(48)25-51-28-11-7-26(8-12-28)23-41-24-33(46)30-15-17-32(45)38-31(30)16-18-36(47)42-38/h3-8,11-12,15-18,21-22,27,29,33,41,45-46H,9-10,13-14,19-20,23-25H2,1-2H3,(H,42,47)(H,49,50)/p-1/t27-,29-,33-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221908
PNG
(US9315463, 22)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C#N
Show InChI InChI=1S/C40H43N5O9S2/c1-45(26-7-9-27(10-8-26)54-38(49)40(51,34-5-3-17-55-34)35-6-4-18-56-35)15-16-53-39(50)43-30-20-33(52-2)25(19-24(30)21-41)22-42-23-32(47)28-11-13-31(46)37-29(28)12-14-36(48)44-37/h3-6,11-14,17-20,26-27,32,42,46-47,51H,7-10,15-16,22-23H2,1-2H3,(H,43,50)(H,44,48)/t26-,27-,32-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200750
PNG
(US9233108, 15)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C1(C)c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C44H46N4O8/c1-44(32-8-3-5-10-37(32)55-38-11-6-4-9-33(38)44)42(52)54-29-15-13-28(14-16-29)47(2)22-7-23-48-34-19-12-27(24-39(34)56-43(48)53)25-45-26-36(50)30-17-20-35(49)41-31(30)18-21-40(51)46-41/h3-6,8-12,17-21,24,28-29,36,45,49-50H,7,13-16,22-23,25-26H2,1-2H3,(H,46,51)/t28-,29-,36-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221906
PNG
(US9315463, 18)
Show SMILES CN(CCC(=O)Nc1cc(F)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1F)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C38H40F2N4O7S2/c1-44(23-6-8-24(9-7-23)51-37(49)38(50,32-4-2-16-52-32)33-5-3-17-53-33)15-14-35(48)42-29-19-27(39)22(18-28(29)40)20-41-21-31(46)25-10-12-30(45)36-26(25)11-13-34(47)43-36/h2-5,10-13,16-19,23-24,31,41,45-46,50H,6-9,14-15,20-21H2,1H3,(H,42,48)(H,43,47)/t23-,24-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221902
PNG
(US9315463, 12)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-37(48)39(50,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(49)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,49)(H,43,47)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221902
PNG
(US9315463, 12)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-37(48)39(50,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(49)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,49)(H,43,47)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221910
PNG
(US9315463, 26)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2NC(=O)COc12
Show InChI InChI=1S/C38H43ClN4O10S2/c1-43(23-7-9-24(10-8-23)53-36(47)38(49,31-5-3-15-54-31)32-6-4-16-55-32)13-14-51-37(48)41-27-18-30(50-2)22(17-26(27)39)19-40-20-29(45)25-11-12-28(44)34-35(25)52-21-33(46)42-34/h3-6,11-12,15-18,23-24,29,40,44-45,49H,7-10,13-14,19-21H2,1-2H3,(H,41,48)(H,42,46)/t23-,24-,29-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221905
PNG
(US9315463, 16)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43FN4O8S2/c1-44(24-7-9-25(10-8-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221904
PNG
(US9315463, 15)
Show SMILES COc1cc(NC(=O)CCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43ClN4O8S2/c1-51-32-20-29(28(40)19-23(32)21-41-22-31(46)26-12-14-30(45)37-27(26)13-15-36(48)44-37)43-35(47)7-2-16-42-24-8-10-25(11-9-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34/h3-6,12-15,17-20,24-25,31,41-42,45-46,50H,2,7-11,16,21-22H2,1H3,(H,43,47)(H,44,48)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221903
PNG
(US9315463, 13)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@](C)(CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H45ClN4O8S2/c1-39(53-38(50)40(51,33-6-4-18-54-33)34-7-5-19-55-34)15-12-25(13-16-39)45(2)17-14-36(49)43-29-21-32(52-3)24(20-28(29)41)22-42-23-31(47)26-8-10-30(46)37-27(26)9-11-35(48)44-37/h4-11,18-21,25,31,42,46-47,51H,12-17,22-23H2,1-3H3,(H,43,49)(H,44,48)/t25-,31-,39-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200747
PNG
(US9233108, 9)
Show SMILES COc1cc(-c2noc(CCCN(C)[C@H]3CC[C@@H](CC3)OC(=O)C(O)(c3cccs3)c3cccs3)n2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H44ClN5O8S2/c1-47(25-9-11-26(12-10-25)54-40(51)41(52,34-6-4-18-56-34)35-7-5-19-57-35)17-3-8-37-45-39(46-55-37)29-21-33(53-2)24(20-30(29)42)22-43-23-32(49)27-13-15-31(48)38-28(27)14-16-36(50)44-38/h4-7,13-16,18-21,25-26,32,43,48-49,52H,3,8-12,17,22-23H2,1-2H3,(H,44,50)/t25-,26-,32-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221901
PNG
(US9315463, 10)
Show SMILES CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C38H41ClN4O7S2/c1-43(24-7-9-25(10-8-24)50-37(48)38(49,32-4-2-18-51-32)33-5-3-19-52-33)17-16-35(47)41-29-13-6-23(20-28(29)39)21-40-22-31(45)26-11-14-30(44)36-27(26)12-15-34(46)42-36/h2-6,11-15,18-20,24-25,31,40,44-45,49H,7-10,16-17,21-22H2,1H3,(H,41,47)(H,42,46)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200746
PNG
(US9233108, 8)
Show SMILES CN(CCNC(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C39H44N4O8S2/c1-43(26-8-12-28(13-9-26)51-38(48)39(49,33-4-2-20-52-33)34-5-3-21-53-34)19-18-41-36(47)24-50-27-10-6-25(7-11-27)22-40-23-32(45)29-14-16-31(44)37-30(29)15-17-35(46)42-37/h2-7,10-11,14-17,20-21,26,28,32,40,44-45,49H,8-9,12-13,18-19,22-24H2,1H3,(H,41,47)(H,42,46)/t26-,28-,32-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221903
PNG
(US9315463, 13)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@](C)(CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H45ClN4O8S2/c1-39(53-38(50)40(51,33-6-4-18-54-33)34-7-5-19-55-34)15-12-25(13-16-39)45(2)17-14-36(49)43-29-21-32(52-3)24(20-28(29)41)22-42-23-31(47)26-8-10-30(46)37-27(26)9-11-35(48)44-37/h4-11,18-21,25,31,42,46-47,51H,12-17,22-23H2,1-3H3,(H,43,49)(H,44,48)/t25-,31-,39-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200744
PNG
(US9233108, 5)
Show SMILES CN(CCCc1nc(no1)-c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C40H43N5O7S2/c1-45(27-12-14-28(15-13-27)51-39(49)40(50,33-5-3-21-53-33)34-6-4-22-54-34)20-2-7-36-43-38(44-52-36)26-10-8-25(9-11-26)23-41-24-32(47)29-16-18-31(46)37-30(29)17-19-35(48)42-37/h3-6,8-11,16-19,21-22,27-28,32,41,46-47,50H,2,7,12-15,20,23-24H2,1H3,(H,42,48)/t27-,28-,32-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200755
PNG
(US9233108, 20)
Show SMILES CC(Cc1ccc(OCC(=O)NCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H46N4O8S2/c1-25(43-23-33(46)30-14-16-32(45)38-31(30)15-17-36(47)44-38)22-26-6-10-28(11-7-26)51-24-37(48)42-19-18-41-27-8-12-29(13-9-27)52-39(49)40(50,34-4-2-20-53-34)35-5-3-21-54-35/h2-7,10-11,14-17,20-21,25,27,29,33,41,43,45-46,50H,8-9,12-13,18-19,22-24H2,1H3,(H,42,48)(H,44,47)/t25?,27-,29-,33-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200755
PNG
(US9233108, 20)
Show SMILES CC(Cc1ccc(OCC(=O)NCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H46N4O8S2/c1-25(43-23-33(46)30-14-16-32(45)38-31(30)15-17-36(47)44-38)22-26-6-10-28(11-7-26)51-24-37(48)42-19-18-41-27-8-12-29(13-9-27)52-39(49)40(50,34-4-2-20-53-34)35-5-3-21-54-35/h2-7,10-11,14-17,20-21,25,27,29,33,41,43,45-46,50H,8-9,12-13,18-19,22-24H2,1H3,(H,42,48)(H,44,47)/t25?,27-,29-,33-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221912
PNG
(US9315463, 29)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H49ClN4O9S/c1-45(26-9-11-27(12-10-26)54-38(49)40(51,25-6-3-4-7-25)35-8-5-19-55-35)17-18-53-39(50)43-31-21-34(52-2)24(20-30(31)41)22-42-23-33(47)28-13-15-32(46)37-29(28)14-16-36(48)44-37/h5,8,13-16,19-21,25-27,33,42,46-47,51H,3-4,6-7,9-12,17-18,22-23H2,1-2H3,(H,43,50)(H,44,48)/t26-,27-,33-,40+/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200749
PNG
(US9233108, 11)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2sc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C39H42N4O7S3/c1-42(25-8-10-26(11-9-25)50-37(47)39(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-43-29-14-7-24(21-32(29)53-38(43)48)22-40-23-31(45)27-12-15-30(44)36-28(27)13-16-35(46)41-36/h2-3,5-7,12-16,19-21,25-26,31,40,44-45,49H,4,8-11,17-18,22-23H2,1H3,(H,41,46)/t25-,26-,31-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221908
PNG
(US9315463, 22)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C#N
Show InChI InChI=1S/C40H43N5O9S2/c1-45(26-7-9-27(10-8-26)54-38(49)40(51,34-5-3-17-55-34)35-6-4-18-56-35)15-16-53-39(50)43-30-20-33(52-2)25(19-24(30)21-41)22-42-23-32(47)28-11-13-31(46)37-29(28)12-14-36(48)44-37/h3-6,11-14,17-20,26-27,32,42,46-47,51H,7-10,15-16,22-23H2,1-2H3,(H,43,50)(H,44,48)/t26-,27-,32-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221905
PNG
(US9315463, 16)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43FN4O8S2/c1-44(24-7-9-25(10-8-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)/t24-,25-,31-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221907
PNG
(US9315463, 20)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H45ClN4O8S2/c1-45(25-7-9-26(10-8-25)53-39(50)40(51,34-5-3-19-54-34)35-6-4-20-55-35)18-16-37(49)43-30-22-33(52-2)24(21-29(30)41)15-17-42-23-32(47)27-11-13-31(46)38-28(27)12-14-36(48)44-38/h3-6,11-14,19-22,25-26,32,42,46-47,51H,7-10,15-18,23H2,1-2H3,(H,43,49)(H,44,48)/t25-,26-,32-/m0/s1
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Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM200748
PNG
(US9233108, 10)
Show SMILES COc1cc(OCC(=O)N(C)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C41H47ClN4O9S2/c1-45(26-8-10-27(11-9-26)55-40(51)41(52,35-6-4-18-56-35)36-7-5-19-57-36)16-17-46(2)38(50)24-54-34-21-33(53-3)25(20-30(34)42)22-43-23-32(48)28-12-14-31(47)39-29(28)13-15-37(49)44-39/h4-7,12-15,18-21,26-27,32,43,47-48,52H,8-11,16-17,22-24H2,1-3H3,(H,44,49)/t26-,27-,32-/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM200751
PNG
(US9233108, 16)
Show SMILES CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2oc1=O)[C@H]1CC[C@@H](CC1)c1cccc2Oc3ccccc3C(C)(C([O-])=O)c12
Show InChI InChI=1S/C42H46N4O8/c1-42(40(50)51)31-8-3-4-9-36(31)53-37-10-5-7-30(39(37)42)27-12-15-29(16-13-27)45(2)19-6-20-46-33-17-11-26(21-38(33)54-41(46)52)23-43-24-35(49)28-14-18-34(48)32(22-28)44-25-47/h3-5,7-11,14,17-18,21-22,25,27,29,35,43,48-49H,6,12-13,15-16,19-20,23-24H2,1-2H3,(H,44,47)(H,50,51)/p-1/t27-,29-,35-,42?/m0/s1
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ALMIRALL, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9233108 (2016)


BindingDB Entry DOI: 10.7270/Q23J3BSN
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221898
PNG
(US9315463, 1)
Show SMILES CN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C37H49N3O6S2/c1-40(26-13-15-27(16-14-26)46-36(44)37(45,32-11-9-23-47-32)33-12-10-24-48-33)22-8-6-4-2-3-5-7-21-38-25-31(42)28-17-19-30(41)35-29(28)18-20-34(43)39-35/h9-12,17-20,23-24,26-27,31,38,41-42,45H,2-8,13-16,21-22,25H2,1H3,(H,39,43)/t26?,27-,31-/m0/s1
PDB
MMDB

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n/an/a 6.40n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221901
PNG
(US9315463, 10)
Show SMILES CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C38H41ClN4O7S2/c1-43(24-7-9-25(10-8-24)50-37(48)38(49,32-4-2-18-51-32)33-5-3-19-52-33)17-16-35(47)41-29-13-6-23(20-28(29)39)21-40-22-31(45)26-11-14-30(44)36-27(26)12-15-34(46)42-36/h2-6,11-15,18-20,24-25,31,40,44-45,49H,7-10,16-17,21-22H2,1H3,(H,41,47)(H,42,46)/t24-,25-,31-/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221900
PNG
(US9315463, 9)
Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C39H43ClN4O8S2/c1-44(24-7-9-25(10-8-24)52-38(49)39(50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)/t24-,25-,31-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM221911
PNG
(US9315463, 28)
Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C42H51ClN4O9/c1-47(29-12-14-30(15-13-29)56-40(51)42(53,28-10-6-7-11-28)27-8-4-3-5-9-27)20-21-55-41(52)45-34-23-37(54-2)26(22-33(34)43)24-44-25-36(49)31-16-18-35(48)39-32(31)17-19-38(50)46-39/h3-5,8-9,16-19,22-23,28-30,36,44,48-49,53H,6-7,10-15,20-21,24-25H2,1-2H3,(H,45,52)(H,46,50)/t29-,30-,36-,42-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM221909
PNG
(US9315463, 25)
Show SMILES COc1cc(OCCCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C40H46ClN3O8S2/c1-44(26-9-11-27(12-10-26)52-39(48)40(49,35-7-5-19-53-35)36-8-6-20-54-36)17-3-4-18-51-34-22-33(50-2)25(21-30(34)41)23-42-24-32(46)28-13-15-31(45)38-29(28)14-16-37(47)43-38/h5-8,13-16,19-22,26-27,32,42,45-46,49H,3-4,9-12,17-18,23-24H2,1-2H3,(H,43,47)/t26-,27-,32-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Almirall, S.A.

US Patent


Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov...


US Patent US9315463 (2016)


BindingDB Entry DOI: 10.7270/Q24X56MM
More data for this
Ligand-Target Pair
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