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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50030127   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50291396
PNG
(5-{2-[4-(4-Ethylamino-butyl)-piperidin-1-yl]-acety...)
Show SMILES CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C26H34N4O2/c1-2-27-16-8-7-9-20-14-17-29(18-15-20)19-25(31)30-23-12-5-3-10-21(23)26(32)28-22-11-4-6-13-24(22)30/h3-6,10-13,20,27H,2,7-9,14-19H2,1H3,(H,28,32)
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50291396
PNG
(5-{2-[4-(4-Ethylamino-butyl)-piperidin-1-yl]-acety...)
Show SMILES CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C26H34N4O2/c1-2-27-16-8-7-9-20-14-17-29(18-15-20)19-25(31)30-23-12-5-3-10-21(23)26(32)28-22-11-4-6-13-24(22)30/h3-6,10-13,20,27H,2,7-9,14-19H2,1H3,(H,28,32)
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50291394
PNG
(CHEMBL353140 | N-Ethyl-4-fluoro-N-(4-{1-[2-oxo-2-(...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C33H37FN4O3/c1-2-37(33(41)25-14-16-26(34)17-15-25)20-8-7-9-24-18-21-36(22-19-24)23-31(39)38-29-12-5-3-10-27(29)32(40)35-28-11-4-6-13-30(28)38/h3-6,10-17,24H,2,7-9,18-23H2,1H3,(H,35,40)
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32n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50291393
PNG
(CHEMBL168145 | N-Ethyl-3-iodo-N-(4-{1-[2-oxo-2-(11...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1cccc(I)c1
Show InChI InChI=1S/C33H37IN4O3/c1-2-37(33(41)25-11-9-12-26(34)22-25)19-8-7-10-24-17-20-36(21-18-24)23-31(39)38-29-15-5-3-13-27(29)32(40)35-28-14-4-6-16-30(28)38/h3-6,9,11-16,22,24H,2,7-8,10,17-21,23H2,1H3,(H,35,40)
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34n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50291397
PNG
(CHEMBL166385 | Ethyl-(4-{1-[2-oxo-2-(11-oxo-10,11-...)
Show SMILES CCOC(=O)N(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C29H38N4O4/c1-3-32(29(36)37-4-2)18-10-9-11-22-16-19-31(20-17-22)21-27(34)33-25-14-7-5-12-23(25)28(35)30-24-13-6-8-15-26(24)33/h5-8,12-15,22H,3-4,9-11,16-21H2,1-2H3,(H,30,35)
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37n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50291397
PNG
(CHEMBL166385 | Ethyl-(4-{1-[2-oxo-2-(11-oxo-10,11-...)
Show SMILES CCOC(=O)N(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C29H38N4O4/c1-3-32(29(36)37-4-2)18-10-9-11-22-16-19-31(20-17-22)21-27(34)33-25-14-7-5-12-23(25)28(35)30-24-13-6-8-15-26(24)33/h5-8,12-15,22H,3-4,9-11,16-21H2,1-2H3,(H,30,35)
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50291394
PNG
(CHEMBL353140 | N-Ethyl-4-fluoro-N-(4-{1-[2-oxo-2-(...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C33H37FN4O3/c1-2-37(33(41)25-14-16-26(34)17-15-25)20-8-7-9-24-18-21-36(22-19-24)23-31(39)38-29-12-5-3-10-27(29)32(40)35-28-11-4-6-13-30(28)38/h3-6,10-17,24H,2,7-9,18-23H2,1H3,(H,35,40)
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46n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50291395
PNG
(CHEMBL168149 | N-Ethyl-4-fluoro-N-[4-(1-{2-[10-(4-...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3N(C(=O)c3ccc(F)cc3)C(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C40H40F2N4O4/c1-2-44(38(48)29-14-18-31(41)19-15-29)24-8-7-9-28-22-25-43(26-23-28)27-37(47)45-34-11-4-3-10-33(34)40(50)46(36-13-6-5-12-35(36)45)39(49)30-16-20-32(42)21-17-30/h3-6,10-21,28H,2,7-9,22-27H2,1H3
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47n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50291394
PNG
(CHEMBL353140 | N-Ethyl-4-fluoro-N-(4-{1-[2-oxo-2-(...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C33H37FN4O3/c1-2-37(33(41)25-14-16-26(34)17-15-25)20-8-7-9-24-18-21-36(22-19-24)23-31(39)38-29-12-5-3-10-27(29)32(40)35-28-11-4-6-13-30(28)38/h3-6,10-17,24H,2,7-9,18-23H2,1H3,(H,35,40)
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50291393
PNG
(CHEMBL168145 | N-Ethyl-3-iodo-N-(4-{1-[2-oxo-2-(11...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1cccc(I)c1
Show InChI InChI=1S/C33H37IN4O3/c1-2-37(33(41)25-11-9-12-26(34)22-25)19-8-7-10-24-17-20-36(21-18-24)23-31(39)38-29-15-5-3-13-27(29)32(40)35-28-14-4-6-16-30(28)38/h3-6,9,11-16,22,24H,2,7-8,10,17-21,23H2,1H3,(H,35,40)
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67n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50291397
PNG
(CHEMBL166385 | Ethyl-(4-{1-[2-oxo-2-(11-oxo-10,11-...)
Show SMILES CCOC(=O)N(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C29H38N4O4/c1-3-32(29(36)37-4-2)18-10-9-11-22-16-19-31(20-17-22)21-27(34)33-25-14-7-5-12-23(25)28(35)30-24-13-6-8-15-26(24)33/h5-8,12-15,22H,3-4,9-11,16-21H2,1-2H3,(H,30,35)
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70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50291395
PNG
(CHEMBL168149 | N-Ethyl-4-fluoro-N-[4-(1-{2-[10-(4-...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3N(C(=O)c3ccc(F)cc3)C(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C40H40F2N4O4/c1-2-44(38(48)29-14-18-31(41)19-15-29)24-8-7-9-28-22-25-43(26-23-28)27-37(47)45-34-11-4-3-10-33(34)40(50)46(36-13-6-5-12-35(36)45)39(49)30-16-20-32(42)21-17-30/h3-6,10-21,28H,2,7-9,22-27H2,1H3
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79n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50291393
PNG
(CHEMBL168145 | N-Ethyl-3-iodo-N-(4-{1-[2-oxo-2-(11...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1cccc(I)c1
Show InChI InChI=1S/C33H37IN4O3/c1-2-37(33(41)25-11-9-12-26(34)22-25)19-8-7-10-24-17-20-36(21-18-24)23-31(39)38-29-15-5-3-13-27(29)32(40)35-28-14-4-6-16-30(28)38/h3-6,9,11-16,22,24H,2,7-8,10,17-21,23H2,1H3,(H,35,40)
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111n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 2 (M2)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50291395
PNG
(CHEMBL168149 | N-Ethyl-4-fluoro-N-[4-(1-{2-[10-(4-...)
Show SMILES CCN(CCCCC1CCN(CC(=O)N2c3ccccc3N(C(=O)c3ccc(F)cc3)C(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C40H40F2N4O4/c1-2-44(38(48)29-14-18-31(41)19-15-29)24-8-7-9-28-22-25-43(26-23-28)27-37(47)45-34-11-4-3-10-33(34)40(50)46(36-13-6-5-12-35(36)45)39(49)30-16-20-32(42)21-17-30/h3-6,10-21,28H,2,7-9,22-27H2,1H3
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129n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity against muscarinic receptor subtype 1 (M1)


Bioorg Med Chem Lett 7: 799-804 (1997)


Article DOI: 10.1016/S0960-894X(97)00109-1
BindingDB Entry DOI: 10.7270/Q22N529J
More data for this
Ligand-Target Pair