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PubChem AID 2651

Compile data set for download or QSAR
Found 15 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


(RAT)
BDBM65910
PNG
(2-[1-[(6-fluoranylpyridin-3-yl)methyl]indol-3-yl]s...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1
Show InChI InChI=1S/C20H17FN4O4S/c1-13-8-19(24-29-13)23-20(26)12-30(27,28)17-11-25(16-5-3-2-4-15(16)17)10-14-6-7-18(21)22-9-14/h2-9,11H,10,12H2,1H3,(H,23,24,26)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65913
PNG
(2-[1-(2-chlorobenzyl)indol-3-yl]sulfonyl-N-(5-meth...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1
Show InChI InChI=1S/C21H18ClN3O4S/c1-14-10-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-9-5-3-7-16(18)19)11-15-6-2-4-8-17(15)22/h2-10,12H,11,13H2,1H3,(H,23,24,26)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65921
PNG
(2-[1-[2-fluoro-5-(1H-pyrazol-5-yl)benzyl]indol-3-y...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(ccc3F)-c3cc[nH]n3)c3ccccc23)no1
Show InChI InChI=1S/C24H20FN5O4S/c1-15-10-23(29-34-15)27-24(31)14-35(32,33)22-13-30(21-5-3-2-4-18(21)22)12-17-11-16(6-7-19(17)25)20-8-9-26-28-20/h2-11,13H,12,14H2,1H3,(H,26,28)(H,27,29,31)
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n/an/an/an/a 3.07E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65909
PNG
(CHEMBL1773100 | N-(5-methyl-1,2-oxazol-3-yl)-2-[1-...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3cn[nH]c3)c3ccccc23)no1
Show InChI InChI=1S/C24H21N5O4S/c1-16-9-23(28-33-16)27-24(30)15-34(31,32)22-14-29(21-8-3-2-7-20(21)22)13-17-5-4-6-18(10-17)19-11-25-26-12-19/h2-12,14H,13,15H2,1H3,(H,25,26)(H,27,28,30)
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n/an/an/an/a 2.19E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65912
PNG
(2-[1-[3-(6-chloro-3-pyridyl)benzyl]indol-3-yl]sulf...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccc(Cl)nc3)c3ccccc23)no1
Show InChI InChI=1S/C26H21ClN4O4S/c1-17-11-25(30-35-17)29-26(32)16-36(33,34)23-15-31(22-8-3-2-7-21(22)23)14-18-5-4-6-19(12-18)20-9-10-24(27)28-13-20/h2-13,15H,14,16H2,1H3,(H,29,30,32)
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n/an/an/an/a 3.00E+4n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65915
PNG
(N-(5-methyl-1,2-oxazol-3-yl)-2-[1-[[3-(1-methylpyr...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccn(C)n3)c3ccccc23)no1
Show InChI InChI=1S/C25H23N5O4S/c1-17-12-24(28-34-17)26-25(31)16-35(32,33)23-15-30(22-9-4-3-8-20(22)23)14-18-6-5-7-19(13-18)21-10-11-29(2)27-21/h3-13,15H,14,16H2,1-2H3,(H,26,28,31)
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n/an/an/an/a 3.21E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65920
PNG
(2-[1-(5-bromo-2-fluoro-benzyl)indol-3-yl]sulfonyl-...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(Br)ccc3F)c3ccccc23)no1
Show InChI InChI=1S/C21H17BrFN3O4S/c1-13-8-20(25-30-13)24-21(27)12-31(28,29)19-11-26(18-5-3-2-4-16(18)19)10-14-9-15(22)6-7-17(14)23/h2-9,11H,10,12H2,1H3,(H,24,25,27)
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n/an/an/an/a 1.38E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65908
PNG
(2-(1-m-anisylindol-3-yl)sulfonyl-N-(5-methylisoxaz...)
Show SMILES COc1cccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc2cc(C)on2)c1
Show InChI InChI=1S/C22H21N3O5S/c1-15-10-21(24-30-15)23-22(26)14-31(27,28)20-13-25(19-9-4-3-8-18(19)20)12-16-6-5-7-17(11-16)29-2/h3-11,13H,12,14H2,1-2H3,(H,23,24,26)
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n/an/an/an/a 6.54E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65918
PNG
(2-[4,6-bis(fluoranyl)-1-[[3-(1H-pyrazol-4-yl)pheny...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3cn[nH]c3)c3cc(F)cc(F)c23)no1
Show InChI InChI=1S/C24H19F2N5O4S/c1-14-5-22(30-35-14)29-23(32)13-36(33,34)21-12-31(20-8-18(25)7-19(26)24(20)21)11-15-3-2-4-16(6-15)17-9-27-28-10-17/h2-10,12H,11,13H2,1H3,(H,27,28)(H,29,30,32)
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n/an/an/an/a 1.85E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65919
PNG
(2-[1-[2-fluoro-3-(1H-pyrazol-5-yl)benzyl]indol-3-y...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cc[nH]n4)c3F)c3ccccc23)no1
Show InChI InChI=1S/C24H20FN5O4S/c1-15-11-22(29-34-15)27-23(31)14-35(32,33)21-13-30(20-8-3-2-6-18(20)21)12-16-5-4-7-17(24(16)25)19-9-10-26-28-19/h2-11,13H,12,14H2,1H3,(H,26,28)(H,27,29,31)
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n/an/an/an/a 4.40E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65917
PNG
(2-[1-(3-bromobenzyl)-4,6-difluoro-indol-3-yl]sulfo...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3cc(F)cc(F)c23)no1
Show InChI InChI=1S/C21H16BrF2N3O4S/c1-12-5-19(26-31-12)25-20(28)11-32(29,30)18-10-27(9-13-3-2-4-14(22)6-13)17-8-15(23)7-16(24)21(17)18/h2-8,10H,9,11H2,1H3,(H,25,26,28)
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n/an/an/an/a 5.37E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65914
PNG
(2-[1-(3-bromobenzyl)indol-3-yl]sulfonyl-N-(5-methy...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3ccccc23)no1
Show InChI InChI=1S/C21H18BrN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)
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n/an/an/an/a 3.79E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65916
PNG
(2-[1-(3-fluorobenzyl)indol-3-yl]sulfonyl-N-(5-meth...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)no1
Show InChI InChI=1S/C21H18FN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)
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n/an/an/an/a 5.22E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65907
PNG
(2-[1-(3-chlorobenzyl)indol-3-yl]sulfonyl-N-(5-meth...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1
Show InChI InChI=1S/C21H18ClN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)
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n/an/an/an/a 5.82E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM65911
PNG
(2-[1-(3-chloro-2-fluoro-benzyl)indol-3-yl]sulfonyl...)
Show SMILES Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1
Show InChI InChI=1S/C21H17ClFN3O4S/c1-13-9-19(25-30-13)24-20(27)12-31(28,29)18-11-26(17-8-3-2-6-15(17)18)10-14-5-4-7-16(22)21(14)23/h2-9,11H,10,12H2,1H3,(H,24,25,27)
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n/an/an/an/a 5.10E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: P. Jeffery Conn Assay Provider Affiliation: Vanderbilt University Grant Title: Discovery of novel allosteric modulators of the M1 Mus...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QF8R9S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%