Found 34 hits of Enzyme Inhibition Constant Data 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)) | BDBM50296329
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)| Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228865
(Ipratropium | US9333195, IPRATROPIUM)Show SMILES CC(C)[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1 Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228855
(US9333195, 77 | US9687478, 77)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3cccs3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:15.16:18.19,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;3.26,-7.15,;2.01,-8.04,;2.46,-9.51,;4,-9.53,;4.5,-8.08,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)| Show InChI InChI=1S/C23H26NO3S3/c25-22(23(26,20-5-2-14-29-20)21-6-3-15-30-21)27-19-16-24(10-7-17(19)8-11-24)12-9-18-4-1-13-28-18/h1-6,13-15,17,19,26H,7-12,16H2/q+1/t17?,19-,24?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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 | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM200229
(AB00694549-11 | Atropine | cid_174174)Show SMILES [H][C@]12CC[C@]([H])(CC(C1)OC(=O)C(CO)c1ccccc1)N2C Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
KEGG
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50296330
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(4-phe...)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(30.44,-17.2,;29.36,-18.29,;30.69,-19.06,;30.7,-20.6,;32.02,-18.28,;33.36,-19.05,;33.36,-20.59,;34.69,-21.35,;34.67,-22.89,;36,-23.67,;37.34,-22.92,;38.67,-23.7,;40.01,-22.94,;41.33,-23.73,;42.67,-22.97,;42.69,-21.43,;41.35,-20.65,;40.02,-21.41,;36.02,-20.59,;36.02,-19.05,;34.69,-18.27,;35.11,-19.51,;34.06,-19.86,;29.35,-16.75,;28.1,-15.84,;28.57,-14.38,;30.11,-14.37,;30.59,-15.84,;28.02,-19.06,;26.61,-18.44,;25.58,-19.59,;26.36,-20.92,;27.86,-20.59,)| Show InChI InChI=1S/C27H32NO3S2/c29-26(27(30,24-11-6-18-32-24)25-12-7-19-33-25)31-23-20-28(16-13-22(23)14-17-28)15-5-4-10-21-8-2-1-3-9-21/h1-3,6-9,11-12,18-19,22-23,30H,4-5,10,13-17,20H2/q+1/t22?,23-,28?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50296331
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)| Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Similars
| DrugBank
US Patent
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228848
(US9333195, 8 | US9687478, 8)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1ccccc1 |wU:5.4,TLB:4:5:18.19:21.22,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)| Show InChI InChI=1S/C28H32NO4S/c30-27(28(31,26-13-7-20-34-26)23-9-3-1-4-10-23)33-25-21-29(17-14-22(25)15-18-29)16-8-19-32-24-11-5-2-6-12-24/h1-7,9-13,20,22,25,31H,8,14-19,21H2/q+1/t22?,25-,28?,29?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228856
(US9333195, 78 | US9687478, 78)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:16.17:19.20,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.44,-4.89,;-4.49,-6.01,;-3.74,-7.36,;-2.23,-7.06,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)| Show InChI InChI=1S/C24H28NO3S3/c26-23(24(27,21-7-3-15-30-21)22-8-4-16-31-22)28-20-17-25(12-9-18(20)10-13-25)11-1-5-19-6-2-14-29-19/h2-4,6-8,14-16,18,20,27H,1,5,9-13,17H2/q+1/t18?,20-,25?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50296341
((3R)-3-{[Hydroxy(di-3-thienyl)acetyl]oxy}-1-(3-phe...)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccsc1)c1ccsc1 |r,wD:5.4,(-3.84,-.23,;-5.17,-1.01,;-3.83,-1.77,;-3.83,-3.31,;-2.5,-1,;-1.17,-1.77,;-1.17,-3.31,;.16,-4.07,;.15,-5.61,;1.47,-6.39,;2.82,-5.63,;4.14,-6.42,;5.48,-5.66,;6.81,-6.44,;8.15,-5.69,;8.16,-4.15,;6.82,-3.36,;5.49,-4.12,;1.49,-3.31,;1.49,-1.77,;.16,-.99,;.58,-2.23,;-.47,-2.58,;-6.5,-1.78,;-7.91,-1.16,;-8.94,-2.31,;-8.16,-3.64,;-6.66,-3.31,;-5.17,.53,;-6.43,1.43,;-5.96,2.9,;-4.42,2.9,;-3.94,1.44,)| Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,21-9-15-32-18-21)22-10-16-33-19-22)31-24-17-27(12-7-20(24)8-13-27)11-4-14-30-23-5-2-1-3-6-23/h1-3,5-6,9-10,15-16,18-20,24,29H,4,7-8,11-14,17H2/q+1/t20?,24-,27?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228852
(US9333195, 53 | US9687478, 53)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:20.19:22.23,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-3.35,-3.2,;-4.67,-2.41,;-6.01,-3.16,;-7.33,-2.37,;-6.04,-4.7,;-4.71,-5.49,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)| Show InChI InChI=1S/C26H29FNO4S2/c27-20-6-8-21(9-7-20)31-15-3-12-28-13-10-19(11-14-28)22(18-28)32-25(29)26(30,23-4-1-16-33-23)24-5-2-17-34-24/h1-2,4-9,16-17,19,22,30H,3,10-15,18H2/q+1/t19?,22-,28?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162552
(US9687478, 129)Show SMILES O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC12 |wU:3.2,c:24,26,32,34,(1.45,1.9,;1.45,3.44,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.04,;-3.89,-5.81,;-2.55,-5.04,;-2.55,-3.49,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,)| Show InChI InChI=1S/C29H34NO3/c31-29(28-23-10-4-6-12-25(23)32-26-13-7-5-11-24(26)28)33-27-20-30(18-15-22(27)16-19-30)17-14-21-8-2-1-3-9-21/h1-13,22-28H,14-20H2/q+1/t22?,23?,24?,25?,26?,27-,28?,30?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228850
(US9333195, 18 | US9687478, 18)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1ccco1)c1ccccc1 |wU:5.4,TLB:4:5:17.18:20.21,(6.24,-.27,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-2.07,-7.07,;-3.41,-7.82,;-4.74,-7.03,;-4.71,-5.49,;-3.37,-4.74,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;4.32,2.14,;2.78,2.07,;2.24,3.51,;3.45,4.47,;4.73,3.62,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)| Show InChI InChI=1S/C27H30NO5/c29-26(27(30,25-12-7-18-32-25)22-8-3-1-4-9-22)33-24-20-28(15-13-21(24)14-16-28)17-19-31-23-10-5-2-6-11-23/h1-12,18,21,24,30H,13-17,19-20H2/q+1/t21?,24-,27?,28?/m0/s1 | PDB
Reactome pathway
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UniChem
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| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228851
(US9333195, 20 | US9687478, 20)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccco1)c1ccccc1 |wU:5.4,TLB:4:5:18.19:21.22,(6.24,-.27,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;4.32,2.14,;2.78,2.07,;2.24,3.51,;3.45,4.47,;4.73,3.62,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)| Show InChI InChI=1S/C28H32NO5/c30-27(28(31,26-13-7-19-33-26)23-9-3-1-4-10-23)34-25-21-29(17-14-22(25)15-18-29)16-8-20-32-24-11-5-2-6-12-24/h1-7,9-13,19,22,25,31H,8,14-18,20-21H2/q+1/t22?,25-,28?,29?/m0/s1 | PDB
Reactome pathway
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ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162554
(US9687478, 137)Show SMILES OC1(C2C=CC=CC2OC2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2 |wU:18.20,c:3,5,11,13,(2.78,2.67,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.04,;-3.89,-5.81,;-2.55,-5.04,;-2.55,-3.49,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C29H34NO4/c31-28(29(32)23-10-4-6-12-25(23)33-26-13-7-5-11-24(26)29)34-27-20-30(18-15-22(27)16-19-30)17-14-21-8-2-1-3-9-21/h1-13,22-27,32H,14-20H2/q+1/t22?,23?,24?,25?,26?,27-,29?,30?/m0/s1 | PDB
Reactome pathway
KEGG
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| US Patent
| n/a | n/a | 6.90 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162484
(US9687478, 100)Show SMILES OC1(C2C=CC=CC2C2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2 |wU:17.19,c:3,5,10,12,(2.86,2.67,;2.78,4.21,;4.19,3.58,;4.67,2.11,;6.17,1.79,;7.2,2.94,;6.73,4.4,;5.22,4.72,;4.45,6.06,;4.93,7.52,;3.9,8.67,;2.39,8.35,;1.91,6.88,;2.94,5.74,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.04,;-3.89,-5.81,;-2.55,-5.04,;-2.55,-3.49,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C29H34NO3/c31-28(29(32)25-12-6-4-10-23(25)24-11-5-7-13-26(24)29)33-27-20-30(18-15-22(27)16-19-30)17-14-21-8-2-1-3-9-21/h1-13,22-27,32H,14-20H2/q+1/t22?,23?,24?,25?,26?,27-,29?,30?/m0/s1 | PDB
Reactome pathway
KEGG
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228853
(US9333195, 71 | US9687478, 71)Show SMILES Oc1ccccc1OCCC[N+]12CCC(CC1)[C@H](C2)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:17.21,TLB:19:17:12.13:15.16,(-4.74,-7.03,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;-3.37,-4.74,;-2.05,-5.53,;-.7,-4.78,;.62,-5.57,;1.97,-4.82,;1.99,-3.28,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;3.1,-2.51,;3.39,-3.93,;4.31,-1.55,;4.08,-.02,;2.64,.54,;5.28,.94,;4.32,2.14,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)| Show InChI InChI=1S/C26H29NO5S2/c28-20-6-1-2-7-21(20)31-15-5-12-27-13-10-19(11-14-27)22(18-27)32-25(29)26(30,23-8-3-16-33-23)24-9-4-17-34-24/h1-4,6-9,16-17,19,22,30H,5,10-15,18H2/p+1/t19?,22-,27?/m0/s1 | PDB
Reactome pathway
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| PC cid
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| n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162551
(US9687478, 128)Show SMILES O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC12 |wU:3.2,c:26,28,34,36,(1.45,1.9,;1.45,3.44,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.03,;-6.55,-5.8,;-6.55,-7.35,;-5.22,-8.12,;-3.89,-7.35,;-3.89,-5.8,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,)| Show InChI InChI=1S/C30H36NO4/c32-30(29-24-11-4-6-13-26(24)34-27-14-7-5-12-25(27)29)35-28-21-31(18-15-22(28)16-19-31)17-8-20-33-23-9-2-1-3-10-23/h1-7,9-14,22,24-29H,8,15-21H2/q+1/t22?,24?,25?,26?,27?,28-,29?,31?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8.80 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228857
(US9333195, 84 | US9687478, 84)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:19.18:21.22,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)| Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-8-4-16-32-23)24-9-5-17-33-24)31-22-18-27(12-10-21(22)11-13-27)14-15-30-19-20-6-2-1-3-7-20/h1-9,16-17,21-22,29H,10-15,18-19H2/q+1/t21?,22-,27?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 9.90 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162553
(US9687478, 136)Show SMILES OC1(C2C=CC=CC2OC2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2 |wU:18.20,c:3,5,11,13,(2.78,2.67,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.03,;-6.55,-5.8,;-6.55,-7.35,;-5.22,-8.12,;-3.89,-7.35,;-3.89,-5.8,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C30H36NO5/c32-29(30(33)24-11-4-6-13-26(24)35-27-14-7-5-12-25(27)30)36-28-21-31(18-15-22(28)16-19-31)17-8-20-34-23-9-2-1-3-10-23/h1-7,9-14,22,24-28,33H,8,15-21H2/q+1/t22?,24?,25?,26?,27?,28-,30?,31?/m0/s1 | PDB
Reactome pathway
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UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162549
(US9687478, 126)Show SMILES O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC12 |wU:3.2,c:26,28,34,36,(1.45,1.9,;1.45,3.44,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.03,;-6.55,-5.8,;-6.55,-7.35,;-5.22,-8.12,;-3.89,-7.35,;-3.89,-5.8,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,)| Show InChI InChI=1S/C31H38NO3/c33-31(30-25-13-4-6-15-27(25)34-28-16-7-5-14-26(28)30)35-29-22-32(20-17-24(29)18-21-32)19-9-8-12-23-10-2-1-3-11-23/h1-7,10-11,13-16,24-30H,8-9,12,17-22H2/q+1/t24?,25?,26?,27?,28?,29-,30?,32?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50296340
((3R)-3-[(Di-2-thienylacetyl)oxy]-1-(3-phenoxypropy...)Show SMILES O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1 |r,wD:3.2,(18.52,-46.24,;18.51,-44.7,;19.84,-43.93,;21.18,-44.69,;21.18,-46.23,;22.51,-46.99,;22.49,-48.53,;23.82,-49.32,;25.16,-48.56,;26.49,-49.34,;27.83,-48.58,;29.15,-49.37,;30.49,-48.61,;30.51,-47.07,;29.17,-46.29,;27.84,-47.05,;23.84,-46.23,;23.84,-44.69,;22.51,-43.91,;22.93,-45.16,;21.88,-45.51,;17.18,-43.93,;15.84,-44.71,;14.44,-44.09,;13.41,-45.23,;14.18,-46.56,;15.69,-46.24,;17.17,-42.39,;15.92,-41.49,;16.39,-40.03,;17.93,-40.02,;18.41,-41.48,)| Show InChI InChI=1S/C26H30NO3S2/c28-26(25(23-9-4-17-31-23)24-10-5-18-32-24)30-22-19-27(14-11-20(22)12-15-27)13-6-16-29-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,25H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 | PDB
Reactome pathway
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PC cid
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UniChem
Similars
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162556
(US9687478, 146)Show SMILES CC1(C2C=CC=CC2OC2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2 |wU:18.20,c:3,5,11,13,(2.78,2.67,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.03,;-6.55,-5.8,;-6.55,-7.35,;-5.22,-8.12,;-3.89,-7.35,;-3.89,-5.8,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C31H38NO4/c1-31(25-12-5-7-14-27(25)35-28-15-8-6-13-26(28)31)30(33)36-29-22-32(19-16-23(29)17-20-32)18-9-21-34-24-10-3-2-4-11-24/h2-8,10-15,23,25-29H,9,16-22H2,1H3/q+1/t23?,25?,26?,27?,28?,29-,31?,32?/m0/s1 | PDB
Reactome pathway
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ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162520
(US9687478, 114)Show SMILES CC1(C2C=CC=CC2C2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCC1CC2)\C=C\Cc1ccccc1 |wU:17.19,c:3,5,10,12,(2.86,2.67,;2.78,4.21,;4.19,3.58,;4.67,2.11,;6.17,1.79,;7.2,2.94,;6.73,4.4,;5.22,4.72,;4.45,6.06,;4.93,7.52,;3.9,8.67,;2.39,8.35,;1.91,6.88,;2.94,5.74,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-6.55,-2.72,;-7.89,-3.5,;-7.89,-5.03,;-6.55,-5.81,;-5.22,-5.03,)| Show InChI InChI=1S/C31H36NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-11,13-16,19,24-29H,12,17-18,20-22H2,1H3/q+1/b19-9+/t24?,25?,26?,27?,28?,29-,31?,32?/m0/s1 | PDB
Reactome pathway
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ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228849
(US9333195, 17 | US9687478, 17)Show SMILES OC(C(=O)O[C@H]1C[N+]2(C\C=C\c3ccccc3)CCC1CC2)(c1ccco1)c1ccccc1 |wU:5.4,TLB:4:5:17.18:20.21,(6.24,-.27,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;4.63,-4.86,;5.96,-5.65,;7.3,-4.9,;8.62,-5.69,;8.6,-7.23,;7.25,-7.98,;5.93,-7.19,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;4.32,2.14,;2.78,2.07,;2.24,3.51,;3.45,4.47,;4.73,3.62,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)| Show InChI InChI=1S/C28H30NO4/c30-27(28(31,26-14-8-20-32-26)24-12-5-2-6-13-24)33-25-21-29(18-15-23(25)16-19-29)17-7-11-22-9-3-1-4-10-22/h1-14,20,23,25,31H,15-19,21H2/q+1/b11-7+/t23?,25-,28?,29?/m0/s1 | PDB
Reactome pathway
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ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162483
(US9687478, 101)Show SMILES OC1(C2C=CC=CC2C2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2 |wU:17.19,c:3,5,10,12,(2.86,2.67,;2.78,4.21,;4.19,3.58,;4.67,2.11,;6.17,1.79,;7.2,2.94,;6.73,4.4,;5.22,4.72,;4.45,6.06,;4.93,7.52,;3.9,8.67,;2.39,8.35,;1.91,6.88,;2.94,5.74,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-6.55,-2.72,;-6.55,-1.19,;-7.89,-.41,;-9.22,-1.18,;-9.22,-2.72,;-7.89,-3.49,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C30H36NO4/c32-29(30(33)26-13-6-4-11-24(26)25-12-5-7-14-27(25)30)35-28-21-31(18-15-22(28)16-19-31)17-8-20-34-23-9-2-1-3-10-23/h1-7,9-14,22,24-28,33H,8,15-21H2/q+1/t22?,24?,25?,26?,27?,28-,30?,31?/m0/s1 | PDB
Reactome pathway
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ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50296335
((3R)-3-{[Hydroxy(diphenyl)acetyl]oxy}-1-(3-phenoxy...)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)c1ccccc1 |r,wD:5.4,(-4.1,-13.42,;-5.19,-14.51,;-3.85,-15.28,;-3.84,-16.82,;-2.52,-14.5,;-1.18,-15.27,;-1.18,-16.81,;.15,-17.57,;.13,-19.11,;1.46,-19.89,;2.8,-19.14,;4.13,-19.92,;5.47,-19.16,;6.79,-19.95,;8.13,-19.19,;8.14,-17.65,;6.81,-16.87,;5.47,-17.63,;1.48,-16.81,;1.48,-15.27,;.15,-14.49,;.57,-15.73,;-.48,-16.08,;-5.19,-12.97,;-3.86,-12.2,;-3.86,-10.66,;-5.2,-9.89,;-6.54,-10.68,;-6.53,-12.21,;-6.52,-15.28,;-7.85,-14.51,;-9.18,-15.28,;-9.18,-16.83,;-7.83,-17.59,;-6.51,-16.81,)| Show InChI InChI=1S/C30H34NO4/c32-29(30(33,25-11-4-1-5-12-25)26-13-6-2-7-14-26)35-28-23-31(20-17-24(28)18-21-31)19-10-22-34-27-15-8-3-9-16-27/h1-9,11-16,24,28,33H,10,17-23H2/q+1/t24?,28-,31?/m0/s1 | PDB
Reactome pathway
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ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162550
(US9687478, 127)Show SMILES O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC12 |wU:3.2,c:25,27,33,35,(1.45,1.9,;1.45,3.44,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-6.55,-2.72,;-7.89,-3.5,;-7.89,-5.03,;-6.55,-5.81,;-5.22,-5.03,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,)| Show InChI InChI=1S/C29H34NO4/c31-29(28-23-10-4-6-12-25(23)33-26-13-7-5-11-24(26)28)34-27-20-30(16-14-21(27)15-17-30)18-19-32-22-8-2-1-3-9-22/h1-13,21,23-28H,14-20H2/q+1/t21?,23?,24?,25?,26?,27-,28?,30?/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228854
(US9333195, 74 | US9687478, 74)Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCn3cccc3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:16.17:19.20,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-2.23,-7.06,;-3.74,-7.36,;-4.49,-6.01,;-3.44,-4.89,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)| Show InChI InChI=1S/C24H29N2O3S2/c27-23(24(28,21-6-3-16-30-21)22-7-4-17-31-22)29-20-18-26(14-8-19(20)9-15-26)13-5-12-25-10-1-2-11-25/h1-4,6-7,10-11,16-17,19-20,28H,5,8-9,12-15,18H2/q+1/t19?,20-,26?/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162555
(US9687478, 138)Show SMILES OC1(C2C=CC=CC2OC2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2 |wU:18.20,c:3,5,11,13,(2.78,2.67,;2.78,4.21,;4.12,3.44,;4.12,1.89,;5.45,1.12,;6.78,1.89,;6.78,3.44,;5.45,4.21,;5.45,5.75,;4.12,6.52,;4.12,8.06,;2.78,8.83,;1.45,8.06,;1.45,6.52,;2.78,5.75,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.38,-5.03,;-6.89,-5.35,;-7.66,-4.01,;-6.63,-2.87,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C28H34NO4S/c30-27(28(31)22-9-1-3-11-24(22)32-25-12-4-2-10-23(25)28)33-26-19-29(16-13-20(26)14-17-29)15-5-7-21-8-6-18-34-21/h1-4,6,8-12,18,20,22-26,31H,5,7,13-17,19H2/q+1/t20?,22?,23?,24?,25?,26-,28?,29?/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM228847
(US9333195, 7 | US9687478, 7)Show SMILES CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)c1ccccc1 |wU:5.4,TLB:4:5:18.19:21.22,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;3.26,-7.15,;4.59,-7.94,;4.56,-9.48,;5.89,-10.27,;5.86,-11.81,;4.52,-12.56,;3.2,-11.77,;3.22,-10.23,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,;6.24,-.27,;7.76,-.04,;8.72,-1.24,;8.16,-2.68,;6.64,-2.91,;5.68,-1.7,)| Show InChI InChI=1S/C31H36NO3/c1-31(26-12-5-2-6-13-26,27-14-7-3-8-15-27)30(33)35-29-24-32(21-18-25(29)19-22-32)20-11-23-34-28-16-9-4-10-17-28/h2-10,12-17,25,29H,11,18-24H2,1H3/q+1/t25?,29-,32?/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162543
(US9687478, 116)Show SMILES CC1(C2C=CC=CC2C2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2 |wU:17.19,c:3,5,10,12,(2.86,2.67,;2.78,4.21,;4.19,3.58,;4.67,2.11,;6.17,1.79,;7.2,2.94,;6.73,4.4,;5.22,4.72,;4.45,6.06,;4.93,7.52,;3.9,8.67,;2.39,8.35,;1.91,6.88,;2.94,5.74,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.22,-5.03,;-6.55,-5.8,;-6.55,-7.35,;-5.22,-8.12,;-3.89,-7.35,;-3.89,-5.8,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C31H38NO3/c1-31(27-14-7-5-12-25(27)26-13-6-8-15-28(26)31)30(33)35-29-22-32(19-16-23(29)17-20-32)18-9-21-34-24-10-3-2-4-11-24/h2-8,10-15,23,25-29H,9,16-22H2,1H3/q+1/t23?,25?,26?,27?,28?,29-,31?,32?/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162365
(US9687478, 1)Show SMILES O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1ccccc1)c1ccccc1 |wU:3.2,(1.33,1.54,;1.33,3.08,;,3.85,;-1.33,3.08,;-1.33,1.54,;-2.67,.77,;-2.67,-.77,;-4,-1.54,;-4,-3.08,;-5.33,-3.85,;-5.33,-5.39,;-4,-6.16,;-4,-7.7,;-5.33,-8.47,;-6.67,-7.7,;-6.67,-6.16,;-3.3,1.73,;-3.3,2.89,;-2.67,3.85,;-4,3.08,;-4,1.54,;2.67,3.85,;2.67,5.39,;1.33,6.16,;1.33,7.7,;2.67,8.47,;4,7.7,;4,6.16,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;5.33,.77,;4,1.54,)| Show InChI InChI=1S/C30H34NO3/c32-30(29(25-11-4-1-5-12-25)26-13-6-2-7-14-26)34-28-23-31(20-17-24(28)18-21-31)19-10-22-33-27-15-8-3-9-16-27/h1-9,11-16,24,28-29H,10,17-23H2/q+1/t24?,28-,31?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162478
(US9687478, 99)Show SMILES OC1(C2C=CC=CC2C2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCC1CC2)\C=C\Cc1ccccc1 |wU:17.19,c:3,5,10,12,(2.86,2.67,;2.78,4.21,;4.19,3.58,;4.67,2.11,;6.17,1.79,;7.2,2.94,;6.73,4.4,;5.22,4.72,;4.45,6.06,;4.93,7.52,;3.9,8.67,;2.39,8.35,;1.91,6.88,;2.94,5.74,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-6.55,-2.72,;-7.89,-3.5,;-7.89,-5.03,;-6.55,-5.81,;-5.22,-5.03,)| Show InChI InChI=1S/C30H34NO3/c32-29(30(33)26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)34-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-10,12-15,18,23-28,33H,11,16-17,19-21H2/q+1/b18-8+/t23?,24?,25?,26?,27?,28-,30?,31?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM162519
(US9687478, 109)Show SMILES OC1(C2C=CC=CC2C2C=CC=CC12)C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2 |wU:17.19,c:3,5,10,12,(2.86,2.67,;2.78,4.21,;4.19,3.58,;4.67,2.11,;6.17,1.79,;7.2,2.94,;6.73,4.4,;5.22,4.72,;4.45,6.06,;4.93,7.52,;3.9,8.67,;2.39,8.35,;1.91,6.88,;2.94,5.74,;1.45,3.44,;1.45,1.9,;.11,4.21,;-1.22,3.44,;-1.22,1.9,;-2.55,1.13,;-2.55,-.41,;-3.89,-1.18,;-3.89,-2.72,;-5.22,-3.49,;-5.38,-5.03,;-6.89,-5.35,;-7.66,-4.01,;-6.63,-2.87,;-3.19,2.09,;-3.19,3.24,;-2.55,4.21,;-3.89,3.44,;-3.89,1.9,)| Show InChI InChI=1S/C28H34NO3S/c30-27(28(31)24-11-3-1-9-22(24)23-10-2-4-12-25(23)28)32-26-19-29(16-13-20(26)14-17-29)15-5-7-21-8-6-18-33-21/h1-4,6,8-12,18,20,22-26,31H,5,7,13-17,19H2/q+1/t20?,22?,23?,24?,25?,26-,28?,29?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | 25 |
ALMIRALL, S.A.
US Patent
| Assay Description
Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the... |
US Patent US9687478 (2017)
BindingDB Entry DOI: 10.7270/Q2RV0KV9 |
More data for this
Ligand-Target Pair | |
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