Found 30 hits Enz. Inhib. hit(s) with all data for entry = 1773 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200747
(US9233108, 9 | US9757383, Example 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 |wU:17.20,wD:43.48,14.13,(3.51,-4.33,;4.85,-5.1,;6.18,-4.33,;6.18,-2.79,;7.51,-2.02,;7.51,-.48,;8.76,.43,;8.28,1.89,;6.74,1.89,;5.84,3.14,;6.46,4.54,;5.56,5.79,;6.18,7.2,;7.72,7.36,;5.28,8.44,;5.91,9.85,;5,11.09,;3.47,10.93,;2.84,9.53,;3.75,8.28,;2.56,12.18,;1.03,12.02,;.41,10.61,;.13,13.26,;1.37,14.17,;-.78,14.51,;-2.32,14.51,;-2.79,15.98,;-1.55,16.88,;-.3,15.98,;-1.12,12.36,;-1.12,10.82,;-2.58,10.34,;-3.49,11.59,;-2.58,12.84,;6.27,.43,;8.85,-2.79,;10.18,-2.02,;8.85,-4.33,;7.51,-5.1,;7.51,-6.64,;8.85,-7.41,;8.85,-8.95,;10.18,-9.72,;11.51,-8.95,;10.18,-11.26,;8.85,-12.03,;8.85,-13.57,;10.18,-14.34,;10.18,-15.88,;11.51,-13.57,;12.85,-14.34,;14.18,-13.57,;15.51,-14.34,;14.18,-12.03,;12.85,-11.26,;11.51,-12.03,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200741
(US9233108, 1 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(1.12,5.55,;2.62,5.23,;3.1,3.77,;2.07,2.62,;2.54,1.16,;1.51,.02,;1.83,-1.49,;3.17,-2.26,;3.17,-3.8,;1.83,-4.57,;1.83,-6.11,;3.17,-6.88,;3.17,-8.42,;4.5,-9.19,;5.84,-8.42,;4.5,-10.73,;3.17,-11.5,;3.17,-13.04,;4.5,-13.81,;4.5,-15.35,;5.84,-13.04,;7.17,-13.81,;8.5,-13.04,;9.84,-13.81,;8.5,-11.5,;7.17,-10.73,;5.84,-11.5,;.5,-3.8,;.5,-2.26,;-.64,-1.23,;-.02,.18,;-.79,1.51,;3.65,6.38,;5.16,6.06,;6.19,7.2,;5.71,8.67,;4.21,8.99,;3.18,7.84,;6.75,9.81,;6.27,11.28,;4.76,11.6,;7.3,12.42,;8.44,11.39,;8.33,13.56,;8.01,15.07,;9.34,15.84,;10.49,14.81,;9.86,13.4,;6.16,13.45,;4.65,13.13,;3.88,14.46,;4.91,15.61,;6.32,14.98,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200742
(US9233108, 2 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(6.74,6.38,;5.23,6.06,;4.76,4.59,;5.79,3.45,;5.31,1.99,;6.34,.84,;6.02,-.67,;4.69,-1.44,;4.69,-2.98,;6.02,-3.75,;6.02,-5.29,;7.36,-6.06,;7.36,-7.6,;8.69,-8.37,;10.02,-7.6,;8.69,-9.91,;7.36,-10.68,;7.36,-12.22,;8.69,-12.99,;8.69,-14.53,;10.02,-12.22,;11.36,-12.99,;12.69,-12.22,;14.03,-12.99,;12.69,-10.68,;11.36,-9.91,;10.02,-10.68,;7.36,-2.98,;7.36,-1.44,;8.5,-.4,;7.88,1,;8.65,2.34,;4.2,7.2,;4.68,8.67,;3.65,9.81,;2.14,9.49,;1.67,8.03,;2.7,6.88,;1.11,10.64,;-.39,10.32,;-.87,8.85,;-1.42,11.46,;-.28,12.49,;-2.45,12.61,;-3.99,12.44,;-4.61,13.85,;-3.47,14.88,;-2.13,14.11,;-2.57,10.43,;-2.41,8.9,;-3.81,8.27,;-4.84,9.42,;-4.07,10.75,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200753
(US9233108, 18 | US9757383, Example 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 |wU:40.45,34.41,wD:40.44,14.14,31.34,(6.31,-4.67,;7.82,-4.35,;8.3,-2.88,;7.26,-1.74,;7.74,-.27,;6.71,.87,;5.18,.71,;4.55,2.12,;5.7,3.15,;5.7,4.69,;7.03,5.46,;7.03,7,;5.7,7.77,;5.7,9.31,;4.36,10.08,;3.03,9.31,;4.36,11.62,;5.7,12.39,;5.7,13.93,;4.36,14.7,;4.36,16.24,;3.03,13.93,;1.7,14.7,;.36,13.93,;-.97,14.7,;.36,12.39,;1.7,11.62,;3.03,12.39,;8.36,4.69,;8.36,3.15,;7.03,2.38,;8.85,-5.49,;8.37,-6.95,;9.4,-8.1,;10.91,-7.78,;11.39,-6.31,;10.36,-5.17,;11.94,-8.92,;13.45,-8.6,;13.92,-7.14,;14.48,-9.75,;15.62,-8.72,;13.33,-10.78,;13.49,-12.31,;12.09,-12.94,;11.06,-11.79,;11.83,-10.46,;15.51,-10.89,;17.04,-10.73,;17.67,-12.14,;16.52,-13.17,;15.19,-12.4,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200748
(US9233108, 10 | US9757383, Example 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 |wU:18.21,wD:43.47,15.14,(14.69,-1.46,;16.03,-.69,;16.03,.85,;14.69,1.62,;14.69,3.16,;13.36,3.93,;12.03,3.16,;10.69,3.93,;10.69,5.47,;9.36,3.16,;9.36,1.62,;8.02,3.93,;6.69,3.16,;5.36,3.93,;5.36,5.47,;4.02,3.16,;2.69,3.93,;1.36,3.16,;1.36,1.62,;2.69,.85,;4.02,1.62,;.02,.85,;.02,-.69,;1.36,-1.46,;-1.31,-1.46,;-2.08,-.13,;-2.65,-2.23,;-2.81,-3.76,;-4.31,-4.08,;-5.08,-2.75,;-4.05,-1.6,;-.54,-2.79,;.99,-2.96,;1.31,-4.46,;-.02,-5.23,;-1.17,-4.2,;16.03,3.93,;16.03,5.47,;17.36,3.16,;17.36,1.62,;18.69,.85,;20.03,1.62,;21.36,.85,;22.69,1.62,;22.69,3.16,;24.03,.85,;24.03,-.69,;25.36,-1.46,;26.7,-.69,;28.03,-1.46,;26.7,.85,;28.03,1.62,;28.03,3.16,;29.36,3.93,;26.7,3.93,;25.36,3.16,;25.36,1.62,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200744
(US9233108, 5 | US9757383, Example 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 |wU:36.43,wD:17.18,33.36,(6.52,7.15,;4.99,6.98,;4.37,5.58,;5.27,4.33,;4.65,2.92,;5.55,1.68,;5.07,.21,;6.32,-.69,;7.57,.21,;7.09,1.68,;6.32,-2.23,;7.65,-3,;7.65,-4.54,;6.32,-5.31,;6.32,-6.85,;7.65,-7.62,;7.65,-9.16,;8.99,-9.93,;10.32,-9.16,;8.99,-11.47,;7.65,-12.24,;7.65,-13.78,;8.99,-14.55,;8.99,-16.09,;10.32,-13.78,;11.66,-14.55,;12.99,-13.78,;14.32,-14.55,;12.99,-12.24,;11.66,-11.47,;10.32,-12.24,;4.99,-4.54,;4.99,-3,;4.09,8.23,;4.71,9.64,;3.81,10.88,;2.28,10.72,;1.65,9.31,;2.56,8.07,;1.37,11.97,;-.16,11.81,;-.79,10.4,;-1.06,13.05,;.18,13.96,;-1.97,14.3,;-3.51,14.3,;-3.99,15.76,;-2.74,16.67,;-1.49,15.76,;-2.31,12.15,;-2.31,10.61,;-3.77,10.13,;-4.68,11.38,;-3.77,12.62,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200749
(US9233108, 11 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(1.12,5.55,;2.62,5.23,;3.1,3.77,;2.07,2.62,;2.54,1.16,;1.51,.02,;1.83,-1.49,;3.17,-2.26,;3.17,-3.8,;1.83,-4.57,;1.83,-6.11,;3.17,-6.88,;3.17,-8.42,;4.5,-9.19,;5.84,-8.42,;4.5,-10.73,;3.17,-11.5,;3.17,-13.04,;4.5,-13.81,;4.5,-15.35,;5.84,-13.04,;7.17,-13.81,;8.5,-13.04,;9.84,-13.81,;8.5,-11.5,;7.17,-10.73,;5.84,-11.5,;.5,-3.8,;.5,-2.26,;-.64,-1.23,;-.02,.18,;-.79,1.51,;3.65,6.38,;5.16,6.06,;6.19,7.2,;5.71,8.67,;4.21,8.99,;3.18,7.84,;6.75,9.81,;6.27,11.28,;4.76,11.6,;7.3,12.42,;8.44,11.39,;8.33,13.56,;8.01,15.07,;9.34,15.84,;10.49,14.81,;9.86,13.4,;6.16,13.45,;4.65,13.13,;3.88,14.46,;4.91,15.61,;6.32,14.98,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM339892
(US9757383, Example 17 | trans-4-[{3-[5-({[(2R)-2-h...)Show SMILES CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)c1ccsc1[C@](O)(C1CCCC1)C([O-])=O |wU:34.41,42.47,wD:14.14,31.34,42.48,(-.72,16.28,;.79,15.96,;1.26,14.5,;.23,13.36,;.71,11.89,;-.32,10.75,;-1.85,10.91,;-2.48,9.5,;-1.33,8.47,;-1.33,6.93,;,6.16,;,4.62,;1.33,3.85,;1.33,2.31,;2.67,1.54,;4,2.31,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;6.67,-.77,;5.33,,;4,-.77,;1.33,6.93,;1.33,8.47,;,9.24,;1.82,17.11,;3.33,16.79,;4.36,17.93,;3.88,19.4,;2.37,19.72,;1.34,18.57,;4.91,20.54,;6.44,20.38,;7.07,21.79,;5.92,22.82,;4.59,22.05,;3.18,22.67,;2.56,21.27,;3.81,24.08,;3.04,25.42,;4.07,26.56,;5.48,25.93,;5.32,24.4,;1.78,23.3,;1.62,24.83,;.53,22.4,)| Show InChI InChI=1S/C39H48N6O6S/c1-44(27-10-8-25(9-11-27)28-17-20-52-37(28)39(51,38(49)50)26-5-2-3-6-26)18-4-19-45-32-14-7-24(21-31(32)42-43-45)22-40-23-34(47)29-12-15-33(46)36-30(29)13-16-35(48)41-36/h7,12-17,20-21,25-27,34,40,46-47,51H,2-6,8-11,18-19,22-23H2,1H3,(H,41,48)(H,49,50)/p-1/t25-,27-,34-,39+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM339881
(US9757383, Example 4 | trans-4-[{3-[5-({[(2R)-2-hy...)Show SMILES CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4NCC=Cc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:30.33,14.14,wD:33.40,c:24,(4.07,14.5,;2.56,14.18,;2.09,12.71,;3.12,11.57,;4.62,11.89,;5.65,10.75,;7.19,10.91,;7.81,9.5,;6.67,8.47,;6.67,6.93,;5.33,6.16,;5.33,4.62,;4,3.85,;4,2.31,;2.67,1.54,;1.33,2.31,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;4,6.93,;4,8.47,;5.33,9.24,;1.53,15.32,;.03,15,;-1,16.15,;-.53,17.61,;.98,17.93,;2.01,16.79,;-1.56,18.76,;-3.06,18.44,;-3.54,16.97,;-4.1,19.58,;-5.24,18.55,;-5.13,20.73,;-4.81,22.23,;-6.14,23,;-7.28,21.97,;-6.66,20.57,;-2.95,20.61,;-1.44,20.29,;-.67,21.63,;-1.7,22.77,;-3.11,22.14,)| Show InChI InChI=1S/C40H46N4O5S2/c1-43(29-10-12-30(13-11-29)49-39(47)40(48,36-7-3-22-50-36)37-8-4-23-51-37)19-5-20-44-21-17-28-24-27(9-15-33(28)44)25-41-26-35(46)31-14-16-34(45)38-32(31)6-2-18-42-38/h2-4,6-9,14-17,21-24,29-30,35,41-42,45-46,48H,5,10-13,18-20,25-26H2,1H3/t29-,30-,35-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200754
(US9233108, 19 | US9757383, Example 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 |wU:36.43,wD:14.14,33.36,(5.47,2.57,;6.5,3.72,;8,3.4,;8.48,1.93,;9.98,1.61,;10.46,.15,;11.93,-.33,;13.26,.44,;14.59,-.33,;14.59,-1.87,;15.93,-2.64,;15.93,-4.18,;17.26,-4.95,;17.26,-6.49,;18.59,-7.26,;19.93,-6.49,;18.59,-8.8,;17.26,-9.57,;17.26,-11.11,;18.59,-11.88,;18.59,-13.42,;19.93,-11.11,;21.26,-11.88,;22.59,-11.11,;23.93,-11.88,;22.59,-9.57,;21.26,-8.8,;19.93,-9.57,;13.26,-2.64,;11.93,-1.87,;10.46,-2.34,;9.56,-1.1,;8.02,-1.1,;6.02,5.18,;7.05,6.33,;6.57,7.79,;5.07,8.11,;4.04,6.97,;4.51,5.5,;4.59,9.58,;3.09,9.9,;2.06,8.75,;2.61,11.36,;4.07,11.84,;2.13,12.83,;.67,13.3,;.67,14.84,;2.13,15.32,;3.04,14.07,;1.15,10.89,;.67,9.42,;-.87,9.42,;-1.35,10.89,;-.1,11.79,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200750
(US9233108, 15 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(3.58,2.63,;5.09,2.31,;5.57,.85,;4.54,-.3,;5.01,-1.76,;3.98,-2.91,;4.3,-4.41,;5.64,-5.18,;5.64,-6.72,;4.3,-7.49,;4.3,-9.03,;5.64,-9.8,;5.64,-11.34,;6.97,-12.11,;8.3,-11.34,;6.97,-13.65,;5.64,-14.42,;5.64,-15.96,;6.97,-16.73,;6.97,-18.27,;8.3,-15.96,;9.64,-16.73,;10.97,-15.96,;12.3,-16.73,;10.97,-14.42,;9.64,-13.65,;8.3,-14.42,;2.97,-6.72,;2.97,-5.18,;1.82,-4.15,;2.45,-2.75,;1.68,-1.41,;6.12,3.45,;7.63,3.13,;8.66,4.28,;8.18,5.74,;6.68,6.06,;5.65,4.92,;9.21,6.89,;8.74,8.35,;7.23,8.67,;9.77,9.5,;8.24,9.71,;10.03,11.01,;8.85,12,;9.12,13.52,;10.57,14.05,;11.75,13.06,;11.48,11.54,;12.66,10.55,;12.39,9.03,;13.57,8.04,;13.31,6.53,;11.86,6,;10.68,6.99,;10.95,8.51,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM339883
(US9757383, Example 6 | trans-4-[{2-[{[4-({[(2R)-2-...)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(=O)C(O)(c1cccs1)c1cccs1 |wU:33.35,17.17,wD:36.42,(-11.8,-7.7,;-13.34,-7.7,;-14.11,-9.03,;-13.34,-10.37,;-11.8,-10.37,;-11.03,-11.7,;-11.03,-9.03,;-10.87,-7.5,;-9.49,-9.03,;-8.72,-7.7,;-7.18,-7.7,;-6.41,-6.37,;-4.87,-6.37,;-4.1,-7.7,;-2.56,-7.7,;-1.79,-9.03,;-.25,-9.03,;.52,-10.37,;-.25,-11.7,;2.06,-10.37,;2.83,-11.7,;4.37,-11.7,;5.14,-10.37,;6.68,-10.37,;4.37,-9.03,;5.14,-7.7,;4.37,-6.37,;5.14,-5.03,;2.83,-6.37,;2.06,-7.7,;2.83,-9.03,;-4.87,-9.03,;-6.41,-9.03,;-14.11,-6.37,;-15.65,-6.37,;-16.42,-5.03,;-15.65,-3.7,;-14.11,-3.7,;-13.34,-5.03,;-16.42,-2.37,;-17.96,-2.37,;-18.73,-3.7,;-18.73,-1.03,;-20.06,-1.8,;-19.5,.3,;-18.87,1.71,;-20.01,2.74,;-21.35,1.97,;-21.03,.46,;-17.39,-.26,;-15.99,-.89,;-14.96,.26,;-15.73,1.59,;-17.23,1.27,)| Show InChI InChI=1S/C40H46N4O8S2/c1-43(27-9-13-29(14-10-27)52-39(49)40(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/h3-8,11-12,15-18,21-22,27,29,33,41,45-46,50H,9-10,13-14,19-20,23-25H2,1-2H3,(H,42,47)/t27-,29-,33-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200753
(US9233108, 18 | US9757383, Example 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 |wU:40.45,34.41,wD:40.44,14.14,31.34,(6.31,-4.67,;7.82,-4.35,;8.3,-2.88,;7.26,-1.74,;7.74,-.27,;6.71,.87,;5.18,.71,;4.55,2.12,;5.7,3.15,;5.7,4.69,;7.03,5.46,;7.03,7,;5.7,7.77,;5.7,9.31,;4.36,10.08,;3.03,9.31,;4.36,11.62,;5.7,12.39,;5.7,13.93,;4.36,14.7,;4.36,16.24,;3.03,13.93,;1.7,14.7,;.36,13.93,;-.97,14.7,;.36,12.39,;1.7,11.62,;3.03,12.39,;8.36,4.69,;8.36,3.15,;7.03,2.38,;8.85,-5.49,;8.37,-6.95,;9.4,-8.1,;10.91,-7.78,;11.39,-6.31,;10.36,-5.17,;11.94,-8.92,;13.45,-8.6,;13.92,-7.14,;14.48,-9.75,;15.62,-8.72,;13.33,-10.78,;13.49,-12.31,;12.09,-12.94,;11.06,-11.79,;11.83,-10.46,;15.51,-10.89,;17.04,-10.73,;17.67,-12.14,;16.52,-13.17,;15.19,-12.4,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200750
(US9233108, 15 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(3.58,2.63,;5.09,2.31,;5.57,.85,;4.54,-.3,;5.01,-1.76,;3.98,-2.91,;4.3,-4.41,;5.64,-5.18,;5.64,-6.72,;4.3,-7.49,;4.3,-9.03,;5.64,-9.8,;5.64,-11.34,;6.97,-12.11,;8.3,-11.34,;6.97,-13.65,;5.64,-14.42,;5.64,-15.96,;6.97,-16.73,;6.97,-18.27,;8.3,-15.96,;9.64,-16.73,;10.97,-15.96,;12.3,-16.73,;10.97,-14.42,;9.64,-13.65,;8.3,-14.42,;2.97,-6.72,;2.97,-5.18,;1.82,-4.15,;2.45,-2.75,;1.68,-1.41,;6.12,3.45,;7.63,3.13,;8.66,4.28,;8.18,5.74,;6.68,6.06,;5.65,4.92,;9.21,6.89,;8.74,8.35,;7.23,8.67,;9.77,9.5,;8.24,9.71,;10.03,11.01,;8.85,12,;9.12,13.52,;10.57,14.05,;11.75,13.06,;11.48,11.54,;12.66,10.55,;12.39,9.03,;13.57,8.04,;13.31,6.53,;11.86,6,;10.68,6.99,;10.95,8.51,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200747
(US9233108, 9 | US9757383, Example 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 |wU:17.20,wD:43.48,14.13,(3.51,-4.33,;4.85,-5.1,;6.18,-4.33,;6.18,-2.79,;7.51,-2.02,;7.51,-.48,;8.76,.43,;8.28,1.89,;6.74,1.89,;5.84,3.14,;6.46,4.54,;5.56,5.79,;6.18,7.2,;7.72,7.36,;5.28,8.44,;5.91,9.85,;5,11.09,;3.47,10.93,;2.84,9.53,;3.75,8.28,;2.56,12.18,;1.03,12.02,;.41,10.61,;.13,13.26,;1.37,14.17,;-.78,14.51,;-2.32,14.51,;-2.79,15.98,;-1.55,16.88,;-.3,15.98,;-1.12,12.36,;-1.12,10.82,;-2.58,10.34,;-3.49,11.59,;-2.58,12.84,;6.27,.43,;8.85,-2.79,;10.18,-2.02,;8.85,-4.33,;7.51,-5.1,;7.51,-6.64,;8.85,-7.41,;8.85,-8.95,;10.18,-9.72,;11.51,-8.95,;10.18,-11.26,;8.85,-12.03,;8.85,-13.57,;10.18,-14.34,;10.18,-15.88,;11.51,-13.57,;12.85,-14.34,;14.18,-13.57,;15.51,-14.34,;14.18,-12.03,;12.85,-11.26,;11.51,-12.03,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200746
(US9233108, 8 | US9757383, Example 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 |wU:35.41,wD:16.16,32.34,(5.24,5.56,;5.24,4.02,;6.58,3.25,;7.91,4.02,;9.25,3.25,;10.58,4.02,;10.58,5.56,;11.91,3.25,;13.25,4.02,;14.58,3.25,;15.91,4.02,;17.25,3.25,;17.25,1.71,;18.58,.94,;19.91,1.71,;21.25,.94,;22.58,1.71,;22.58,3.25,;23.92,.94,;23.92,-.6,;25.25,-1.37,;26.58,-.6,;27.92,-1.37,;26.58,.94,;27.92,1.71,;27.92,3.25,;29.25,4.02,;26.58,4.02,;25.25,3.25,;25.25,1.71,;15.91,.94,;14.58,1.71,;3.91,3.25,;2.58,4.02,;1.24,3.25,;1.24,1.71,;2.58,.94,;3.91,1.71,;-.09,.94,;-.09,-.6,;1.24,-1.37,;-1.42,-1.37,;-2.19,-.03,;-2.76,-2.14,;-2.92,-3.67,;-4.43,-3.99,;-5.2,-2.66,;-4.16,-1.51,;-.65,-2.7,;.88,-2.86,;1.2,-4.37,;-.14,-5.14,;-1.28,-4.11,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200744
(US9233108, 5 | US9757383, Example 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 |wU:36.43,wD:17.18,33.36,(6.52,7.15,;4.99,6.98,;4.37,5.58,;5.27,4.33,;4.65,2.92,;5.55,1.68,;5.07,.21,;6.32,-.69,;7.57,.21,;7.09,1.68,;6.32,-2.23,;7.65,-3,;7.65,-4.54,;6.32,-5.31,;6.32,-6.85,;7.65,-7.62,;7.65,-9.16,;8.99,-9.93,;10.32,-9.16,;8.99,-11.47,;7.65,-12.24,;7.65,-13.78,;8.99,-14.55,;8.99,-16.09,;10.32,-13.78,;11.66,-14.55,;12.99,-13.78,;14.32,-14.55,;12.99,-12.24,;11.66,-11.47,;10.32,-12.24,;4.99,-4.54,;4.99,-3,;4.09,8.23,;4.71,9.64,;3.81,10.88,;2.28,10.72,;1.65,9.31,;2.56,8.07,;1.37,11.97,;-.16,11.81,;-.79,10.4,;-1.06,13.05,;.18,13.96,;-1.97,14.3,;-3.51,14.3,;-3.99,15.76,;-2.74,16.67,;-1.49,15.76,;-2.31,12.15,;-2.31,10.61,;-3.77,10.13,;-4.68,11.38,;-3.77,12.62,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200755
(US9233108, 20 | US9757383, Example 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 |wU:18.21,wD:40.44,15.14,(15.73,-2.32,;16.5,-.98,;15.73,.35,;14.19,.35,;13.42,1.69,;11.88,1.69,;11.11,.35,;9.57,.35,;8.8,-.98,;7.26,-.98,;6.49,.35,;6.49,-2.32,;4.95,-2.32,;4.18,-.98,;4.95,.35,;4.18,1.69,;4.95,3.02,;4.18,4.35,;2.64,4.35,;1.87,3.02,;2.64,1.69,;1.87,5.69,;.33,5.69,;-.44,4.35,;-.44,7.02,;.89,7.79,;-1.21,8.35,;-2.74,8.51,;-3.06,10.02,;-1.73,10.79,;-.58,9.76,;-1.77,6.25,;-1.93,4.72,;-3.44,4.4,;-4.21,5.73,;-3.18,6.88,;11.88,-.98,;13.42,-.98,;18.04,-.98,;18.81,-2.32,;20.35,-2.32,;21.12,-.98,;21.12,-3.65,;20.35,-4.98,;21.12,-6.32,;22.66,-6.32,;23.43,-7.65,;23.43,-4.98,;24.97,-4.98,;25.74,-3.65,;27.28,-3.65,;24.97,-2.32,;23.43,-2.32,;22.66,-3.65,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200755
(US9233108, 20 | US9757383, Example 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 |wU:18.21,wD:40.44,15.14,(15.73,-2.32,;16.5,-.98,;15.73,.35,;14.19,.35,;13.42,1.69,;11.88,1.69,;11.11,.35,;9.57,.35,;8.8,-.98,;7.26,-.98,;6.49,.35,;6.49,-2.32,;4.95,-2.32,;4.18,-.98,;4.95,.35,;4.18,1.69,;4.95,3.02,;4.18,4.35,;2.64,4.35,;1.87,3.02,;2.64,1.69,;1.87,5.69,;.33,5.69,;-.44,4.35,;-.44,7.02,;.89,7.79,;-1.21,8.35,;-2.74,8.51,;-3.06,10.02,;-1.73,10.79,;-.58,9.76,;-1.77,6.25,;-1.93,4.72,;-3.44,4.4,;-4.21,5.73,;-3.18,6.88,;11.88,-.98,;13.42,-.98,;18.04,-.98,;18.81,-2.32,;20.35,-2.32,;21.12,-.98,;21.12,-3.65,;20.35,-4.98,;21.12,-6.32,;22.66,-6.32,;23.43,-7.65,;23.43,-4.98,;24.97,-4.98,;25.74,-3.65,;27.28,-3.65,;24.97,-2.32,;23.43,-2.32,;22.66,-3.65,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200749
(US9233108, 11 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(1.12,5.55,;2.62,5.23,;3.1,3.77,;2.07,2.62,;2.54,1.16,;1.51,.02,;1.83,-1.49,;3.17,-2.26,;3.17,-3.8,;1.83,-4.57,;1.83,-6.11,;3.17,-6.88,;3.17,-8.42,;4.5,-9.19,;5.84,-8.42,;4.5,-10.73,;3.17,-11.5,;3.17,-13.04,;4.5,-13.81,;4.5,-15.35,;5.84,-13.04,;7.17,-13.81,;8.5,-13.04,;9.84,-13.81,;8.5,-11.5,;7.17,-10.73,;5.84,-11.5,;.5,-3.8,;.5,-2.26,;-.64,-1.23,;-.02,.18,;-.79,1.51,;3.65,6.38,;5.16,6.06,;6.19,7.2,;5.71,8.67,;4.21,8.99,;3.18,7.84,;6.75,9.81,;6.27,11.28,;4.76,11.6,;7.3,12.42,;8.44,11.39,;8.33,13.56,;8.01,15.07,;9.34,15.84,;10.49,14.81,;9.86,13.4,;6.16,13.45,;4.65,13.13,;3.88,14.46,;4.91,15.61,;6.32,14.98,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200748
(US9233108, 10 | US9757383, Example 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 |wU:18.21,wD:43.47,15.14,(14.69,-1.46,;16.03,-.69,;16.03,.85,;14.69,1.62,;14.69,3.16,;13.36,3.93,;12.03,3.16,;10.69,3.93,;10.69,5.47,;9.36,3.16,;9.36,1.62,;8.02,3.93,;6.69,3.16,;5.36,3.93,;5.36,5.47,;4.02,3.16,;2.69,3.93,;1.36,3.16,;1.36,1.62,;2.69,.85,;4.02,1.62,;.02,.85,;.02,-.69,;1.36,-1.46,;-1.31,-1.46,;-2.08,-.13,;-2.65,-2.23,;-2.81,-3.76,;-4.31,-4.08,;-5.08,-2.75,;-4.05,-1.6,;-.54,-2.79,;.99,-2.96,;1.31,-4.46,;-.02,-5.23,;-1.17,-4.2,;16.03,3.93,;16.03,5.47,;17.36,3.16,;17.36,1.62,;18.69,.85,;20.03,1.62,;21.36,.85,;22.69,1.62,;22.69,3.16,;24.03,.85,;24.03,-.69,;25.36,-1.46,;26.7,-.69,;28.03,-1.46,;26.7,.85,;28.03,1.62,;28.03,3.16,;29.36,3.93,;26.7,3.93,;25.36,3.16,;25.36,1.62,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200752
(US9233108, 17 | US9757383, Example 16)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 |wU:40.45,34.41,wD:40.44,14.14,31.34,(9.03,5.39,;7.52,5.07,;7.04,3.6,;8.07,2.46,;7.6,.99,;8.63,-.15,;10.16,.01,;10.79,-1.4,;9.64,-2.43,;9.64,-3.97,;8.31,-4.74,;8.31,-6.28,;9.64,-7.05,;9.64,-8.59,;10.98,-9.36,;12.31,-8.59,;10.98,-10.9,;9.64,-11.67,;9.64,-13.21,;10.98,-13.98,;10.98,-15.52,;12.31,-13.21,;13.64,-13.98,;14.98,-13.21,;16.31,-13.98,;14.98,-11.67,;13.64,-10.9,;12.31,-11.67,;6.97,-3.97,;6.97,-2.43,;8.31,-1.66,;6.49,6.21,;6.97,7.68,;5.93,8.82,;4.43,8.5,;3.95,7.04,;4.98,5.89,;3.4,9.65,;1.89,9.32,;1.42,7.86,;.86,10.47,;-.28,9.44,;2.01,11.5,;1.84,13.03,;3.25,13.66,;4.28,12.51,;3.51,11.18,;-.17,11.61,;-1.7,11.45,;-2.33,12.86,;-1.18,13.89,;.15,13.12,)| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200752
(US9233108, 17 | US9757383, Example 16)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 |wU:40.45,34.41,wD:40.44,14.14,31.34,(9.03,5.39,;7.52,5.07,;7.04,3.6,;8.07,2.46,;7.6,.99,;8.63,-.15,;10.16,.01,;10.79,-1.4,;9.64,-2.43,;9.64,-3.97,;8.31,-4.74,;8.31,-6.28,;9.64,-7.05,;9.64,-8.59,;10.98,-9.36,;12.31,-8.59,;10.98,-10.9,;9.64,-11.67,;9.64,-13.21,;10.98,-13.98,;10.98,-15.52,;12.31,-13.21,;13.64,-13.98,;14.98,-13.21,;16.31,-13.98,;14.98,-11.67,;13.64,-10.9,;12.31,-11.67,;6.97,-3.97,;6.97,-2.43,;8.31,-1.66,;6.49,6.21,;6.97,7.68,;5.93,8.82,;4.43,8.5,;3.95,7.04,;4.98,5.89,;3.4,9.65,;1.89,9.32,;1.42,7.86,;.86,10.47,;-.28,9.44,;2.01,11.5,;1.84,13.03,;3.25,13.66,;4.28,12.51,;3.51,11.18,;-.17,11.61,;-1.7,11.45,;-2.33,12.86,;-1.18,13.89,;.15,13.12,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM339892
(US9757383, Example 17 | trans-4-[{3-[5-({[(2R)-2-h...)Show SMILES CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)c1ccsc1[C@](O)(C1CCCC1)C([O-])=O |wU:34.41,42.47,wD:14.14,31.34,42.48,(-.72,16.28,;.79,15.96,;1.26,14.5,;.23,13.36,;.71,11.89,;-.32,10.75,;-1.85,10.91,;-2.48,9.5,;-1.33,8.47,;-1.33,6.93,;,6.16,;,4.62,;1.33,3.85,;1.33,2.31,;2.67,1.54,;4,2.31,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;6.67,-.77,;5.33,,;4,-.77,;1.33,6.93,;1.33,8.47,;,9.24,;1.82,17.11,;3.33,16.79,;4.36,17.93,;3.88,19.4,;2.37,19.72,;1.34,18.57,;4.91,20.54,;6.44,20.38,;7.07,21.79,;5.92,22.82,;4.59,22.05,;3.18,22.67,;2.56,21.27,;3.81,24.08,;3.04,25.42,;4.07,26.56,;5.48,25.93,;5.32,24.4,;1.78,23.3,;1.62,24.83,;.53,22.4,)| Show InChI InChI=1S/C39H48N6O6S/c1-44(27-10-8-25(9-11-27)28-17-20-52-37(28)39(51,38(49)50)26-5-2-3-6-26)18-4-19-45-32-14-7-24(21-31(32)42-43-45)22-40-23-34(47)29-12-15-33(46)36-30(29)13-16-35(48)41-36/h7,12-17,20-21,25-27,34,40,46-47,51H,2-6,8-11,18-19,22-23H2,1H3,(H,41,48)(H,49,50)/p-1/t25-,27-,34-,39+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200746
(US9233108, 8 | US9757383, Example 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 |wU:35.41,wD:16.16,32.34,(5.24,5.56,;5.24,4.02,;6.58,3.25,;7.91,4.02,;9.25,3.25,;10.58,4.02,;10.58,5.56,;11.91,3.25,;13.25,4.02,;14.58,3.25,;15.91,4.02,;17.25,3.25,;17.25,1.71,;18.58,.94,;19.91,1.71,;21.25,.94,;22.58,1.71,;22.58,3.25,;23.92,.94,;23.92,-.6,;25.25,-1.37,;26.58,-.6,;27.92,-1.37,;26.58,.94,;27.92,1.71,;27.92,3.25,;29.25,4.02,;26.58,4.02,;25.25,3.25,;25.25,1.71,;15.91,.94,;14.58,1.71,;3.91,3.25,;2.58,4.02,;1.24,3.25,;1.24,1.71,;2.58,.94,;3.91,1.71,;-.09,.94,;-.09,-.6,;1.24,-1.37,;-1.42,-1.37,;-2.19,-.03,;-2.76,-2.14,;-2.92,-3.67,;-4.43,-3.99,;-5.2,-2.66,;-4.16,-1.51,;-.65,-2.7,;.88,-2.86,;1.2,-4.37,;-.14,-5.14,;-1.28,-4.11,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM339883
(US9757383, Example 6 | trans-4-[{2-[{[4-({[(2R)-2-...)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(=O)C(O)(c1cccs1)c1cccs1 |wU:33.35,17.17,wD:36.42,(-11.8,-7.7,;-13.34,-7.7,;-14.11,-9.03,;-13.34,-10.37,;-11.8,-10.37,;-11.03,-11.7,;-11.03,-9.03,;-10.87,-7.5,;-9.49,-9.03,;-8.72,-7.7,;-7.18,-7.7,;-6.41,-6.37,;-4.87,-6.37,;-4.1,-7.7,;-2.56,-7.7,;-1.79,-9.03,;-.25,-9.03,;.52,-10.37,;-.25,-11.7,;2.06,-10.37,;2.83,-11.7,;4.37,-11.7,;5.14,-10.37,;6.68,-10.37,;4.37,-9.03,;5.14,-7.7,;4.37,-6.37,;5.14,-5.03,;2.83,-6.37,;2.06,-7.7,;2.83,-9.03,;-4.87,-9.03,;-6.41,-9.03,;-14.11,-6.37,;-15.65,-6.37,;-16.42,-5.03,;-15.65,-3.7,;-14.11,-3.7,;-13.34,-5.03,;-16.42,-2.37,;-17.96,-2.37,;-18.73,-3.7,;-18.73,-1.03,;-20.06,-1.8,;-19.5,.3,;-18.87,1.71,;-20.01,2.74,;-21.35,1.97,;-21.03,.46,;-17.39,-.26,;-15.99,-.89,;-14.96,.26,;-15.73,1.59,;-17.23,1.27,)| Show InChI InChI=1S/C40H46N4O8S2/c1-43(27-9-13-29(14-10-27)52-39(49)40(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/h3-8,11-12,15-18,21-22,27,29,33,41,45-46,50H,9-10,13-14,19-20,23-25H2,1-2H3,(H,42,47)/t27-,29-,33-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200754
(US9233108, 19 | US9757383, Example 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 |wU:36.43,wD:14.14,33.36,(5.47,2.57,;6.5,3.72,;8,3.4,;8.48,1.93,;9.98,1.61,;10.46,.15,;11.93,-.33,;13.26,.44,;14.59,-.33,;14.59,-1.87,;15.93,-2.64,;15.93,-4.18,;17.26,-4.95,;17.26,-6.49,;18.59,-7.26,;19.93,-6.49,;18.59,-8.8,;17.26,-9.57,;17.26,-11.11,;18.59,-11.88,;18.59,-13.42,;19.93,-11.11,;21.26,-11.88,;22.59,-11.11,;23.93,-11.88,;22.59,-9.57,;21.26,-8.8,;19.93,-9.57,;13.26,-2.64,;11.93,-1.87,;10.46,-2.34,;9.56,-1.1,;8.02,-1.1,;6.02,5.18,;7.05,6.33,;6.57,7.79,;5.07,8.11,;4.04,6.97,;4.51,5.5,;4.59,9.58,;3.09,9.9,;2.06,8.75,;2.61,11.36,;4.07,11.84,;2.13,12.83,;.67,13.3,;.67,14.84,;2.13,15.32,;3.04,14.07,;1.15,10.89,;.67,9.42,;-.87,9.42,;-1.35,10.89,;-.1,11.79,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200742
(US9233108, 2 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(6.74,6.38,;5.23,6.06,;4.76,4.59,;5.79,3.45,;5.31,1.99,;6.34,.84,;6.02,-.67,;4.69,-1.44,;4.69,-2.98,;6.02,-3.75,;6.02,-5.29,;7.36,-6.06,;7.36,-7.6,;8.69,-8.37,;10.02,-7.6,;8.69,-9.91,;7.36,-10.68,;7.36,-12.22,;8.69,-12.99,;8.69,-14.53,;10.02,-12.22,;11.36,-12.99,;12.69,-12.22,;14.03,-12.99,;12.69,-10.68,;11.36,-9.91,;10.02,-10.68,;7.36,-2.98,;7.36,-1.44,;8.5,-.4,;7.88,1,;8.65,2.34,;4.2,7.2,;4.68,8.67,;3.65,9.81,;2.14,9.49,;1.67,8.03,;2.7,6.88,;1.11,10.64,;-.39,10.32,;-.87,8.85,;-1.42,11.46,;-.28,12.49,;-2.45,12.61,;-3.99,12.44,;-4.61,13.85,;-3.47,14.88,;-2.13,14.11,;-2.57,10.43,;-2.41,8.9,;-3.81,8.27,;-4.84,9.42,;-4.07,10.75,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM200741
(US9233108, 1 | US9757383, Example 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 |wU:35.42,wD:13.13,32.35,(1.12,5.55,;2.62,5.23,;3.1,3.77,;2.07,2.62,;2.54,1.16,;1.51,.02,;1.83,-1.49,;3.17,-2.26,;3.17,-3.8,;1.83,-4.57,;1.83,-6.11,;3.17,-6.88,;3.17,-8.42,;4.5,-9.19,;5.84,-8.42,;4.5,-10.73,;3.17,-11.5,;3.17,-13.04,;4.5,-13.81,;4.5,-15.35,;5.84,-13.04,;7.17,-13.81,;8.5,-13.04,;9.84,-13.81,;8.5,-11.5,;7.17,-10.73,;5.84,-11.5,;.5,-3.8,;.5,-2.26,;-.64,-1.23,;-.02,.18,;-.79,1.51,;3.65,6.38,;5.16,6.06,;6.19,7.2,;5.71,8.67,;4.21,8.99,;3.18,7.84,;6.75,9.81,;6.27,11.28,;4.76,11.6,;7.3,12.42,;8.44,11.39,;8.33,13.56,;8.01,15.07,;9.34,15.84,;10.49,14.81,;9.86,13.4,;6.16,13.45,;4.65,13.13,;3.88,14.46,;4.91,15.61,;6.32,14.98,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM339881
(US9757383, Example 4 | trans-4-[{3-[5-({[(2R)-2-hy...)Show SMILES CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4NCC=Cc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:30.33,14.14,wD:33.40,c:24,(4.07,14.5,;2.56,14.18,;2.09,12.71,;3.12,11.57,;4.62,11.89,;5.65,10.75,;7.19,10.91,;7.81,9.5,;6.67,8.47,;6.67,6.93,;5.33,6.16,;5.33,4.62,;4,3.85,;4,2.31,;2.67,1.54,;1.33,2.31,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;4,6.93,;4,8.47,;5.33,9.24,;1.53,15.32,;.03,15,;-1,16.15,;-.53,17.61,;.98,17.93,;2.01,16.79,;-1.56,18.76,;-3.06,18.44,;-3.54,16.97,;-4.1,19.58,;-5.24,18.55,;-5.13,20.73,;-4.81,22.23,;-6.14,23,;-7.28,21.97,;-6.66,20.57,;-2.95,20.61,;-1.44,20.29,;-.67,21.63,;-1.7,22.77,;-3.11,22.14,)| Show InChI InChI=1S/C40H46N4O5S2/c1-43(29-10-12-30(13-11-29)49-39(47)40(48,36-7-3-22-50-36)37-8-4-23-51-37)19-5-20-44-21-17-28-24-27(9-15-33(28)44)25-41-26-35(46)31-14-16-34(45)38-32(31)6-2-18-42-38/h2-4,6-9,14-17,21-24,29-30,35,41-42,45-46,48H,5,10-13,18-20,25-26H2,1H3/t29-,30-,35-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/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 US9757383 (2017)
BindingDB Entry DOI: 10.7270/Q2HX1FSN |
More data for this
Ligand-Target Pair | |
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