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Articleid 50029421

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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 M1


(Homo sapiens (Human))
BDBM50284321
PNG
(Acetic acid (S)-1-{(1R,2R,3S,4aR,8aS)-3-acetoxymet...)
Show SMILES C[C@H](OC(C)=O)[C@H]1[C@@H](COC(C)=O)C[C@H]2CCCC[C@@H]2[C@H]1\C=C\[C@H]1CCC[C@H](C)N1C
Show InChI InChI=1S/C26H43NO4/c1-17-9-8-11-23(27(17)5)13-14-25-24-12-7-6-10-21(24)15-22(16-30-19(3)28)26(25)18(2)31-20(4)29/h13-14,17-18,21-26H,6-12,15-16H2,1-5H3/b14-13+/t17-,18-,21+,22+,23+,24-,25+,26-/m0/s1
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n/an/an/a 605n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50284324
PNG
((1S,3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((2R,6S)-1,6-D...)
Show SMILES C[C@@H]1O[C@H](O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H37NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-22,24H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+,22-/m0/s1
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n/an/an/a 423n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50076089
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methy...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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n/an/an/a 148n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50284319
PNG
((2S,6R)-1,2-Dimethyl-6-[(E)-2-((3S,3aR,4R,4aS,8aR,...)
Show SMILES C[C@@H]1OC[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H37NO/c1-15-7-6-9-19(23(15)3)11-12-21-20-10-5-4-8-17(20)13-18-14-24-16(2)22(18)21/h11-12,15-22H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17+,18+,19+,20-,21+,22-/m0/s1
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n/an/an/a 167n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50284320
PNG
((S)-1-{(1R,2R,3S,4aR,8aS)-1-[(E)-2-((2R,6S)-1,6-Di...)
Show SMILES C[C@H](O)[C@H]1[C@@H](CO)C[C@H]2CCCC[C@@H]2[C@H]1\C=C\[C@H]1CCC[C@H](C)N1C
Show InChI InChI=1S/C22H39NO2/c1-15-7-6-9-19(23(15)3)11-12-21-20-10-5-4-8-17(20)13-18(14-24)22(21)16(2)25/h11-12,15-22,24-25H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17+,18+,19+,20-,21+,22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50284323
PNG
(2,2-Dimethyl-propionic acid (1R,3S,3aR,4R,4aS,8aR,...)
Show SMILES C[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C27H45NO3/c1-17-10-9-12-20(28(17)6)14-15-22-21-13-8-7-11-19(21)16-23-24(22)18(2)30-25(23)31-26(29)27(3,4)5/h14-15,17-25H,7-13,16H2,1-6H3/b15-14+/t17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
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n/an/an/a 2.52E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50076089
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methy...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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n/an/an/a 10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50284320
PNG
((S)-1-{(1R,2R,3S,4aR,8aS)-1-[(E)-2-((2R,6S)-1,6-Di...)
Show SMILES C[C@H](O)[C@H]1[C@@H](CO)C[C@H]2CCCC[C@@H]2[C@H]1\C=C\[C@H]1CCC[C@H](C)N1C
Show InChI InChI=1S/C22H39NO2/c1-15-7-6-9-19(23(15)3)11-12-21-20-10-5-4-8-17(20)13-18(14-24)22(21)16(2)25/h11-12,15-22,24-25H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17+,18+,19+,20-,21+,22-/m0/s1
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n/an/an/a 494n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50284324
PNG
((1S,3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((2R,6S)-1,6-D...)
Show SMILES C[C@@H]1O[C@H](O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H37NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-22,24H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+,22-/m0/s1
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n/an/an/a 96n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50284319
PNG
((2S,6R)-1,2-Dimethyl-6-[(E)-2-((3S,3aR,4R,4aS,8aR,...)
Show SMILES C[C@@H]1OC[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H37NO/c1-15-7-6-9-19(23(15)3)11-12-21-20-10-5-4-8-17(20)13-18-14-24-16(2)22(18)21/h11-12,15-22H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17+,18+,19+,20-,21+,22-/m0/s1
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n/an/an/a 353n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50284321
PNG
(Acetic acid (S)-1-{(1R,2R,3S,4aR,8aS)-3-acetoxymet...)
Show SMILES C[C@H](OC(C)=O)[C@H]1[C@@H](COC(C)=O)C[C@H]2CCCC[C@@H]2[C@H]1\C=C\[C@H]1CCC[C@H](C)N1C
Show InChI InChI=1S/C26H43NO4/c1-17-9-8-11-23(27(17)5)13-14-25-24-12-7-6-10-21(24)15-22(16-30-19(3)28)26(25)18(2)31-20(4)29/h13-14,17-18,21-26H,6-12,15-16H2,1-5H3/b14-13+/t17-,18-,21+,22+,23+,24-,25+,26-/m0/s1
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n/an/an/a 249n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50284322
PNG
(Acetic acid (1R,3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((...)
Show SMILES C[C@@H]1O[C@H](OC(C)=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C24H39NO3/c1-15-8-7-10-19(25(15)4)12-13-21-20-11-6-5-9-18(20)14-22-23(21)16(2)27-24(22)28-17(3)26/h12-13,15-16,18-24H,5-11,14H2,1-4H3/b13-12+/t15-,16-,18+,19+,20-,21+,22-,23+,24+/m0/s1
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n/an/an/a 866n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]-quinuclidin...


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50284322
PNG
(Acetic acid (1R,3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((...)
Show SMILES C[C@@H]1O[C@H](OC(C)=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C24H39NO3/c1-15-8-7-10-19(25(15)4)12-13-21-20-11-6-5-9-18(20)14-22-23(21)16(2)27-24(22)28-17(3)26/h12-13,15-16,18-24H,5-11,14H2,1-4H3/b13-12+/t15-,16-,18+,19+,20-,21+,22-,23+,24+/m0/s1
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n/an/an/a 89n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50284323
PNG
(2,2-Dimethyl-propionic acid (1R,3S,3aR,4R,4aS,8aR,...)
Show SMILES C[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C27H45NO3/c1-17-10-9-12-20(28(17)6)14-15-22-21-13-8-7-11-19(21)16-23-24(22)18(2)30-25(23)31-26(29)27(3,4)5/h14-15,17-25H,7-13,16H2,1-6H3/b15-14+/t17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
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n/an/an/a 464n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]-quinuclidinyl benzilate ([3H]-QNB)


Bioorg Med Chem Lett 5: 61-66 (1995)


Article DOI: 10.1016/0960-894X(94)00459-S
BindingDB Entry DOI: 10.7270/Q23778PW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%