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Compile Data Set for Download or QSAR

Found 9 hits from DVanderbilt Program in Drug Discovery   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
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?
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PubMed
0.520n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M4 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
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?
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0.520n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M4 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
CHRM5


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
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?
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0.860n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M5 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50323692
PNG
(3-amino-N-isopropyl-4,6-dimethylthieno[2,3-b]pyrid...)
Show SMILES CC(C)NC(=O)c1sc2nc(C)cc(C)c2c1N
Show InChI InChI=1S/C13H17N3OS/c1-6(2)15-12(17)11-10(14)9-7(3)5-8(4)16-13(9)18-11/h5-6H,14H2,1-4H3,(H,15,17)
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n/an/an/an/a 6.00E+3n/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 15 nM acetylcholine-induced calciu...


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50323694
PNG
(3-amino-N-(furan-2-ylmethyl)-4,6-dimethylthieno[2,...)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccco1
Show InChI InChI=1S/C15H15N3O2S/c1-8-6-9(2)18-15-11(8)12(16)13(21-15)14(19)17-7-10-4-3-5-20-10/h3-6H,7,16H2,1-2H3,(H,17,19)
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n/an/an/an/a 3.95E+5n/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 15 nM acetylcholine-induced calciu...


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50323691
PNG
(3-amino-N-(4-chlorobenzyl)-4,6-dimethylthieno[2,3-...)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H16ClN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7H,8,19H2,1-2H3,(H,20,22)
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n/an/an/an/a 400n/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calciu...


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50323690
PNG
(3-amino-4,6-dimethyl-N-(4-(trifluoromethyl)benzyl)...)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3OS/c1-9-7-10(2)24-17-13(9)14(22)15(26-17)16(25)23-8-11-3-5-12(6-4-11)18(19,20)21/h3-7H,8,22H2,1-2H3,(H,23,25)
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n/an/an/an/a 715n/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calciu...


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50323689
PNG
(3-amino-N-(4-fluorobenzyl)-4,6-dimethylthieno[2,3-...)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C17H16FN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7H,8,19H2,1-2H3,(H,20,22)
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n/an/an/an/a 300n/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calciu...


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50323693
PNG
(3-amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine...)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H17N3OS/c1-10-8-11(2)20-17-13(10)14(18)15(22-17)16(21)19-9-12-6-4-3-5-7-12/h3-8H,9,18H2,1-2H3,(H,19,21)
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n/an/an/an/a 1.30E+3n/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 15 nM acetylcholine-induced calciu...


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair