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Compile Data Set for Download or QSAR

Found 219 hits with Last Name = 'grime' and Initial = 'k'   
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 M3


(Homo sapiens (Human))
BDBM50419522
PNG
(CHEMBL1924027)
Show SMILES C[C@@](C1CCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H32NO2/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/q+1/t21-/m1/s1
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n/an/a 0.0316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419512
PNG
(CHEMBL1924040)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(6.96,-48.42,;6.97,-46.88,;6.97,-45.33,;8.31,-44.56,;8.31,-43.03,;6.97,-42.25,;5.63,-43.02,;5.63,-44.57,;8.31,-47.65,;8.32,-49.2,;9.65,-46.87,;10.99,-47.64,;10.99,-49.19,;12.33,-49.95,;12.37,-51.49,;11.07,-52.3,;11.11,-53.83,;9.8,-54.64,;8.45,-53.91,;8.41,-52.38,;7.06,-51.65,;5.75,-52.46,;5.8,-54,;7.15,-54.72,;13.67,-49.19,;13.67,-47.64,;12.33,-46.86,;11.55,-48.19,;13.03,-48.58,;5.63,-47.64,;4.31,-46.85,;2.97,-47.61,;2.96,-49.15,;4.29,-49.93,;5.62,-49.17,)|
Show InChI InChI=1S/C30H41N2O3/c1-30(26-12-5-2-6-13-26,31-18-9-4-10-19-31)29(33)35-28-24-32(21-16-25(28)17-22-32)20-11-23-34-27-14-7-3-8-15-27/h2-3,5-8,12-15,25,28H,4,9-11,16-24H2,1H3/q+1/t25?,28-,30-,32?/m0/s1
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n/an/a 0.0501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419531
PNG
(CHEMBL1921908)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccc(Cl)s3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(43.85,-32.51,;43.86,-30.96,;43.86,-29.42,;45.2,-28.65,;45.19,-27.11,;43.86,-26.33,;42.52,-27.11,;42.51,-28.66,;45.2,-31.74,;45.21,-33.28,;46.54,-30.96,;47.88,-31.73,;47.88,-33.28,;49.22,-34.03,;49.26,-35.57,;50.62,-36.3,;51.89,-35.43,;51.93,-33.89,;53.4,-33.45,;54.27,-34.72,;55.81,-34.76,;53.34,-35.94,;50.56,-33.28,;50.56,-31.73,;49.22,-30.94,;48.44,-32.27,;49.92,-32.67,;42.52,-31.72,;41.2,-30.94,;39.86,-31.69,;39.85,-33.23,;41.18,-34.01,;42.52,-33.25,)|
Show InChI InChI=1S/C27H36ClN2O2S/c1-27(22-8-4-2-5-9-22,29-15-6-3-7-16-29)26(31)32-24-20-30(17-12-21(24)13-18-30)19-14-23-10-11-25(28)33-23/h2,4-5,8-11,21,24H,3,6-7,12-20H2,1H3/q+1/t21?,24-,27-,30?/m0/s1
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n/an/a 0.0501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419493
PNG
(CHEMBL1921925)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-8.09,-43.98,;-8.08,-42.44,;-8.08,-40.89,;-6.75,-40.12,;-6.75,-38.58,;-8.09,-37.8,;-9.43,-38.58,;-9.43,-40.13,;-6.74,-43.21,;-6.73,-44.76,;-5.4,-42.43,;-4.06,-43.2,;-4.06,-44.75,;-2.72,-45.51,;-2.68,-47.05,;-1.32,-47.78,;-.01,-46.97,;1.34,-47.7,;.87,-49.17,;2.13,-50.06,;2.3,-51.59,;3.71,-52.2,;4.95,-51.28,;4.77,-49.75,;3.36,-49.14,;2.87,-47.69,;-1.38,-44.75,;-1.38,-43.2,;-2.72,-42.42,;-3.5,-43.75,;-2.02,-44.14,;-9.41,-43.21,;-10.74,-42.45,;-12.07,-43.22,;-12.06,-44.76,;-10.71,-45.53,;-9.39,-44.75,)|
Show InChI InChI=1S/C32H41N2O2S/c1-32(27-12-4-2-5-13-27,33-18-8-3-9-19-33)31(35)36-29-24-34(21-16-25(29)17-22-34)20-10-14-28-23-26-11-6-7-15-30(26)37-28/h2,4-7,11-13,15,23,25,29H,3,8-10,14,16-22,24H2,1H3/q+1/t25?,29-,32-,34?/m0/s1
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n/an/a 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419504
PNG
(CHEMBL1921907)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(28.27,-31.58,;28.28,-30.04,;28.28,-28.49,;29.62,-27.73,;29.62,-26.19,;28.28,-25.41,;26.94,-26.19,;26.94,-27.74,;29.63,-30.81,;29.63,-32.36,;30.96,-30.03,;32.31,-30.81,;32.31,-32.35,;33.64,-33.11,;33.69,-34.65,;35.04,-35.38,;36.35,-34.57,;36.3,-33.04,;37.6,-32.23,;38.96,-32.96,;39.01,-34.5,;40.36,-35.23,;37.7,-35.31,;34.98,-32.35,;34.98,-30.81,;33.64,-30.02,;32.86,-31.35,;34.34,-31.75,;26.94,-30.8,;25.62,-30.01,;24.28,-30.77,;24.27,-32.31,;25.6,-33.09,;26.94,-32.33,)|
Show InChI InChI=1S/C29H38BrN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1
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n/an/a 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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n/an/a 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M2 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419538
PNG
(CHEMBL1921935)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(41.55,-11.62,;41.56,-10.08,;41.55,-8.53,;42.89,-7.77,;42.89,-6.23,;41.55,-5.45,;40.21,-6.23,;40.21,-7.78,;42.9,-10.85,;42.9,-12.4,;44.24,-10.07,;45.58,-10.85,;45.58,-12.39,;46.92,-13.15,;46.96,-14.69,;48.31,-15.42,;49.62,-14.61,;50.98,-15.34,;52.29,-14.53,;53.64,-15.27,;54.94,-14.46,;54.9,-12.92,;53.54,-12.19,;52.23,-13,;48.25,-12.39,;48.25,-10.85,;46.92,-10.06,;46.13,-11.39,;47.62,-11.79,;40.32,-10.99,;38.84,-10.53,;37.95,-11.79,;38.86,-13.02,;40.32,-12.54,)|
Show InChI InChI=1S/C28H39N2O3S/c1-28(26-12-8-21-34-26,29-15-6-3-7-16-29)27(31)33-25-22-30(18-13-23(25)14-19-30)17-9-20-32-24-10-4-2-5-11-24/h2,4-5,8,10-12,21,23,25H,3,6-7,9,13-20,22H2,1H3/q+1/t23?,25-,28-,30?/m0/s1
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n/an/a 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419484
PNG
(CHEMBL1921937)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(12.44,-21.32,;12.45,-19.78,;12.45,-18.23,;13.78,-17.46,;13.78,-15.93,;12.45,-15.15,;11.11,-15.92,;11.1,-17.48,;13.79,-20.55,;13.8,-22.1,;15.13,-19.77,;16.47,-20.54,;16.47,-22.09,;17.81,-22.85,;17.85,-24.39,;19.21,-25.12,;20.52,-24.31,;21.87,-25.04,;23.18,-24.23,;24.53,-24.97,;25.84,-24.16,;25.79,-22.62,;27.1,-21.81,;24.43,-21.89,;23.13,-22.7,;19.14,-22.09,;19.14,-20.54,;17.81,-19.76,;17.02,-21.09,;18.51,-21.48,;11.21,-20.69,;9.73,-20.23,;8.84,-21.48,;9.75,-22.72,;11.21,-22.23,)|
Show InChI InChI=1S/C28H38FN2O3S/c1-28(26-7-5-20-35-26,30-14-3-2-4-15-30)27(32)34-25-21-31(17-12-22(25)13-18-31)16-6-19-33-24-10-8-23(29)9-11-24/h5,7-11,20,22,25H,2-4,6,12-19,21H2,1H3/q+1/t22?,25-,28-,31?/m0/s1
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n/an/a 0.0794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419541
PNG
(CHEMBL1921917)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(9.05,-9.08,;9.06,-7.54,;9.05,-5.99,;10.39,-5.22,;10.39,-3.68,;9.05,-2.91,;7.71,-3.68,;7.71,-5.23,;10.4,-8.31,;10.41,-9.86,;11.74,-7.53,;13.08,-8.3,;13.08,-9.85,;14.42,-10.61,;14.46,-12.15,;15.82,-12.88,;17.13,-12.07,;18.48,-12.8,;18.52,-14.34,;19.88,-15.06,;21.19,-14.26,;21.14,-12.71,;19.78,-11.99,;15.75,-9.85,;15.75,-8.3,;14.42,-7.52,;13.63,-8.85,;15.12,-9.24,;7.73,-8.3,;6.39,-7.53,;5.06,-8.3,;5.06,-9.84,;6.4,-10.61,;7.73,-9.84,)|
Show InChI InChI=1S/C29H40N3O2/c1-29(26-10-4-2-5-11-26,31-18-6-3-7-19-31)28(33)34-27-23-32(21-14-25(27)15-22-32)20-8-9-24-12-16-30-17-13-24/h2,4-5,10-13,16-17,25,27H,3,6-9,14-15,18-23H2,1H3/q+1/t25?,27-,29-,32?/m0/s1
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n/an/a 0.0794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419535
PNG
(CHEMBL1922053)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(-7.42,-34.35,;-7.41,-32.8,;-7.41,-31.26,;-6.07,-30.49,;-6.07,-28.95,;-7.41,-28.18,;-8.75,-28.95,;-8.75,-30.5,;-6.06,-33.58,;-6.06,-35.12,;-4.73,-32.8,;-3.39,-33.57,;-3.39,-35.11,;-2.05,-35.87,;-2.04,-37.41,;-.7,-38.17,;-.69,-39.71,;.62,-37.39,;1.96,-38.15,;3.27,-37.37,;4.61,-38.12,;4.63,-39.67,;3.3,-40.45,;3.31,-41.99,;1.96,-39.69,;-.72,-35.11,;-.72,-33.57,;-2.05,-32.78,;-2.83,-34.11,;-1.35,-34.51,;-8.74,-33.57,;-10.19,-33.09,;-11.11,-34.32,;-10.22,-35.57,;-8.75,-35.12,)|
Show InChI InChI=1S/C25H32ClN5O3S/c1-25(20-6-5-13-35-20,30-9-3-2-4-10-30)24(33)34-19-16-31(11-7-18(19)8-12-31)17-23(32)29-22-15-27-14-21(26)28-22/h5-6,13-15,18-19H,2-4,7-12,16-17H2,1H3/p+1/t18?,19-,25-,31?/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419478
PNG
(CHEMBL1921945)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(43.88,2.13,;43.89,3.67,;43.89,5.22,;45.23,5.98,;45.23,7.53,;43.89,8.31,;42.55,7.53,;42.55,5.97,;45.24,2.9,;45.24,1.35,;46.57,3.68,;47.92,2.91,;47.92,1.36,;49.25,.6,;49.26,-.94,;50.6,-1.7,;50.61,-3.24,;51.93,-.92,;53.26,-1.68,;53.27,-3.22,;54.6,-3.98,;55.93,-3.2,;55.92,-1.65,;57.24,-.87,;54.58,-.9,;50.59,1.36,;50.59,2.91,;49.25,3.69,;48.47,2.36,;49.95,1.97,;42.65,2.76,;41.2,3.23,;40.3,1.99,;41.21,.75,;42.67,1.23,)|
Show InChI InChI=1S/C27H34FN3O3S/c1-27(24-9-6-16-35-24,30-12-3-2-4-13-30)26(33)34-23-18-31(14-10-20(23)11-15-31)19-25(32)29-22-8-5-7-21(28)17-22/h5-9,16-17,20,23H,2-4,10-15,18-19H2,1H3/p+1/t20?,23-,27-,31?/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419533
PNG
(CHEMBL1924036)
Show SMILES CC(N1CCCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1cccs1
Show InChI InChI=1S/C19H31N2O2S/c1-19(17-8-7-15-24-17,20-11-5-4-6-12-20)18(22)23-16-9-13-21(2,3)14-10-16/h7-8,15-16H,4-6,9-14H2,1-3H3/q+1
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419506
PNG
(CHEMBL1924049)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(38.09,-9.95,;38.1,-8.41,;38.1,-6.86,;39.44,-6.1,;39.43,-4.56,;38.1,-3.78,;36.76,-4.56,;36.75,-6.11,;39.44,-9.18,;39.45,-10.73,;40.78,-8.4,;42.12,-9.18,;42.12,-10.72,;43.46,-11.48,;43.5,-13.02,;44.86,-13.75,;46.17,-12.94,;46.11,-11.41,;47.41,-10.6,;48.78,-11.33,;48.82,-12.87,;47.51,-13.68,;47.55,-15.21,;44.79,-10.72,;44.79,-9.18,;43.46,-8.39,;42.67,-9.72,;44.16,-10.12,;36.76,-9.17,;35.44,-8.38,;34.1,-9.14,;34.09,-10.68,;35.42,-11.46,;36.75,-10.7,)|
Show InChI InChI=1S/C29H38FN2O2/c1-29(25-11-4-2-5-12-25,31-17-8-3-9-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-6-7-13-26(23)30/h2,4-7,10-13,24,27H,3,8-9,14-22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1
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n/an/a 0.126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419481
PNG
(CHEMBL1921941)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.8,(27.7,-33.54,;27.71,-32,;27.7,-30.46,;29.04,-29.69,;29.04,-28.15,;27.7,-27.38,;26.37,-28.15,;26.36,-29.7,;29.05,-32.77,;29.05,-34.31,;30.38,-31.99,;31.72,-32.76,;31.72,-34.31,;33.06,-35.06,;33.07,-36.6,;34.4,-37.36,;35.73,-36.58,;34.41,-38.9,;34.39,-34.31,;34.39,-32.76,;33.06,-31.98,;32.27,-33.31,;33.76,-33.7,;26.48,-32.92,;25.02,-32.47,;24.13,-33.73,;25.05,-34.96,;26.51,-34.46,)|
Show InChI InChI=1S/C21H31N3O3S/c1-21(18-6-5-13-28-18,23-9-3-2-4-10-23)20(26)27-17-14-24(15-19(22)25)11-7-16(17)8-12-24/h5-6,13,16-17H,2-4,7-12,14-15H2,1H3,(H-,22,25)/p+1/t16?,17-,21-,24?/m0/s1
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n/an/a 0.126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419527
PNG
(CHEMBL1921919)
Show SMILES Cc1cc(CCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)ccn1 |r,wU:18.20,wD:18.19,13.16,(4.91,-28.76,;4.86,-27.22,;3.51,-26.49,;3.47,-24.96,;2.11,-24.23,;.8,-25.03,;-.55,-24.3,;-.6,-22.76,;.74,-22.01,;.74,-20.46,;-.6,-19.67,;-1.38,-21,;.1,-21.4,;-1.94,-20.46,;-1.94,-22.01,;-3.28,-19.68,;-4.62,-20.47,;-4.61,-22.01,;-5.96,-19.69,;-5.97,-21.24,;-5.97,-18.14,;-4.63,-17.37,;-4.63,-15.83,;-5.97,-15.05,;-7.31,-15.83,;-7.31,-17.38,;-7.29,-20.47,;-8.62,-19.7,;-9.95,-20.48,;-9.94,-22.02,;-8.6,-22.78,;-7.27,-22,;4.77,-24.14,;6.12,-24.87,;6.17,-26.41,)|
Show InChI InChI=1S/C30H42N3O2/c1-24-22-25(13-16-31-24)10-9-19-33-20-14-26(15-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32/h3,5-6,11-13,16,22,26,28H,4,7-10,14-15,17-21,23H2,1-2H3/q+1/t26?,28-,30-,33?/m0/s1
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n/an/a 0.126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419477
PNG
(CHEMBL1921946)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.78,-11.14,;-5.77,-9.6,;-5.77,-8.05,;-4.43,-7.28,;-4.44,-5.75,;-5.77,-4.97,;-7.11,-5.74,;-7.12,-7.29,;-4.43,-10.37,;-4.42,-11.92,;-3.09,-9.59,;-1.75,-10.36,;-1.75,-11.91,;-.41,-12.67,;-.4,-14.21,;.93,-14.97,;.94,-16.5,;2.26,-14.19,;3.6,-14.95,;3.6,-16.49,;4.94,-17.25,;6.27,-16.47,;6.25,-14.92,;4.91,-14.17,;.92,-11.91,;.92,-10.36,;-.41,-9.58,;-1.2,-10.91,;.29,-11.3,;-7.1,-10.37,;-8.43,-9.6,;-9.76,-10.36,;-9.76,-11.9,;-8.42,-12.67,;-7.09,-11.9,)|
Show InChI InChI=1S/C28H36N4O3/c1-28(23-10-4-2-5-11-23,31-16-8-3-9-17-31)27(34)35-24-20-32(18-13-22(24)14-19-32)21-26(33)30-25-12-6-7-15-29-25/h2,4-7,10-12,15,22,24H,3,8-9,13-14,16-21H2,1H3/p+1/t22?,24-,28-,32?/m0/s1
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n/an/a 0.126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419474
PNG
(CHEMBL1922051)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:11.11,1.31,(9,-23.29,;9.01,-21.75,;9,-20.2,;10.34,-19.43,;10.34,-17.89,;9,-17.12,;7.66,-17.89,;7.66,-19.44,;10.35,-22.52,;10.36,-24.07,;11.69,-21.74,;13.03,-22.51,;13.03,-24.06,;14.37,-24.82,;14.38,-26.36,;15.72,-27.12,;15.73,-28.66,;17.04,-26.34,;18.38,-27.1,;19.84,-26.62,;20.75,-27.86,;19.85,-29.11,;18.39,-28.64,;15.7,-24.06,;15.7,-22.51,;14.37,-21.73,;13.58,-23.06,;15.07,-23.45,;7.68,-22.52,;6.35,-21.75,;5.02,-22.51,;5.02,-24.05,;6.36,-24.82,;7.69,-24.05,)|
Show InChI InChI=1S/C26H34N4O4/c1-26(21-8-4-2-5-9-21,29-13-6-3-7-14-29)25(32)34-22-18-30(15-10-20(22)11-16-30)19-24(31)27-23-12-17-33-28-23/h2,4-5,8-9,12,17,20,22H,3,6-7,10-11,13-16,18-19H2,1H3/p+1/t20?,22-,26-,30?/m0/s1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419472
PNG
(CHEMBL1922054)
Show InChI InChI=1S/C30H38N3O3/c1-22-11-12-25-26(19-22)35-28(31-25)21-33-17-13-23(14-18-33)27(20-33)36-29(34)30(2,24-9-5-3-6-10-24)32-15-7-4-8-16-32/h3,5-6,9-12,19,23,27H,4,7-8,13-18,20-21H2,1-2H3/q+1/t23?,27-,30-,33?/m0/s1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419498
PNG
(CHEMBL1921918)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(24.92,-9.35,;24.93,-7.81,;24.92,-6.26,;26.26,-5.49,;26.26,-3.95,;24.93,-3.18,;23.58,-3.95,;23.58,-5.51,;26.27,-8.58,;26.28,-10.13,;27.61,-7.8,;28.95,-8.58,;28.95,-10.12,;30.29,-10.88,;30.34,-12.42,;31.69,-13.15,;33,-12.34,;34.36,-13.07,;34.4,-14.61,;35.75,-15.34,;37.06,-14.53,;37.01,-12.99,;35.66,-12.26,;31.63,-10.12,;31.63,-8.58,;30.29,-7.79,;29.51,-9.12,;30.99,-9.52,;23.67,-8.69,;22.22,-8.19,;21.29,-9.42,;22.17,-10.68,;23.64,-10.24,)|
Show InChI InChI=1S/C27H38N3O2S/c1-27(25-8-6-20-33-25,29-15-3-2-4-16-29)26(31)32-24-21-30(18-11-23(24)12-19-30)17-5-7-22-9-13-28-14-10-22/h6,8-10,13-14,20,23-24H,2-5,7,11-12,15-19,21H2,1H3/q+1/t23?,24-,27-,30?/m0/s1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50417445
PNG
(AHR-504 | CUVPOSA | GLYCOPYRROLATE)
Show SMILES C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M2 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419528
PNG
(CHEMBL1924025)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(-7.52,-20.69,;-7.51,-19.15,;-7.51,-17.6,;-6.18,-16.83,;-6.18,-15.29,;-7.52,-14.52,;-8.85,-15.29,;-8.85,-16.84,;-6.17,-19.92,;-6.16,-21.46,;-4.83,-19.14,;-3.49,-19.91,;-3.49,-21.46,;-2.16,-22.21,;-2.11,-23.75,;-.76,-24.48,;.55,-23.67,;.49,-22.15,;1.79,-21.34,;3.15,-22.06,;3.2,-23.6,;1.89,-24.41,;1.82,-25.94,;-.82,-21.46,;-.82,-19.91,;-2.16,-19.13,;-2.94,-20.45,;-1.46,-20.85,;-8.76,-20.04,;-10.22,-19.55,;-11.14,-20.79,;-10.25,-22.04,;-8.78,-21.58,)|
Show InChI InChI=1S/C27H36FN2O2S/c1-27(25-10-7-19-33-25,29-14-5-2-6-15-29)26(31)32-24-20-30(17-12-22(24)13-18-30)16-11-21-8-3-4-9-23(21)28/h3-4,7-10,19,22,24H,2,5-6,11-18,20H2,1H3/q+1/t22?,24-,27-,30?/m0/s1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419505
PNG
(CHEMBL1921904)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(42.03,-22.57,;42.04,-21.03,;42.04,-19.49,;43.38,-18.72,;43.38,-17.18,;42.04,-16.4,;40.7,-17.18,;40.7,-18.73,;43.39,-21.81,;43.39,-23.35,;44.72,-21.02,;46.07,-21.8,;46.07,-23.34,;47.4,-24.1,;47.45,-25.64,;48.8,-26.37,;50.11,-25.56,;51.46,-26.3,;52.77,-25.49,;52.72,-23.95,;54.03,-23.14,;51.36,-23.22,;50.06,-24.03,;48.74,-23.34,;48.74,-21.8,;47.4,-21.01,;46.62,-22.34,;48.1,-22.74,;40.7,-21.79,;39.38,-21,;38.04,-21.76,;38.03,-23.3,;39.36,-24.08,;40.69,-23.32,)|
Show InChI InChI=1S/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419501
PNG
(CHEMBL1921911)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,c:25,t:17,(45.85,-43.25,;45.86,-41.71,;45.85,-40.16,;47.19,-39.39,;47.19,-37.85,;45.85,-37.08,;44.51,-37.85,;44.51,-39.4,;47.2,-42.48,;47.2,-44.03,;48.54,-41.7,;49.88,-42.47,;49.88,-44.02,;51.22,-44.78,;51.26,-46.32,;52.62,-47.05,;53.95,-46.28,;55.28,-47.05,;56.61,-46.28,;58.07,-46.75,;58.98,-45.51,;58.07,-44.27,;56.61,-44.74,;55.28,-43.97,;53.95,-44.74,;52.55,-44.02,;52.55,-42.47,;51.22,-41.69,;50.43,-43.02,;51.92,-43.41,;44.52,-42.46,;43.19,-41.68,;41.85,-42.44,;41.84,-43.98,;43.18,-44.76,;44.51,-44,)|
Show InChI InChI=1S/C31H43N2O3/c1-31(27-8-4-2-5-9-27,32-16-6-3-7-17-32)30(34)36-29-23-33(19-13-25(29)14-20-33)18-12-24-10-11-28-26(22-24)15-21-35-28/h2,4-5,8-11,22,25-26,28-29H,3,6-7,12-21,23H2,1H3/q+1/t25?,26?,28?,29-,31-,33?/m0/s1
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n/an/a 0.158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419473
PNG
(CHEMBL1922052)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.31,(23.99,-24.2,;24,-22.66,;24,-21.12,;25.34,-20.35,;25.33,-18.81,;24,-18.04,;22.66,-18.81,;22.66,-20.36,;25.34,-23.43,;25.35,-24.98,;26.68,-22.65,;28.02,-23.43,;28.02,-24.97,;29.36,-25.73,;29.37,-27.27,;30.7,-28.03,;30.71,-29.56,;32.03,-27.25,;33.37,-28.01,;34.82,-27.53,;35.73,-28.77,;34.83,-30.01,;33.37,-29.55,;30.69,-24.97,;30.69,-23.43,;29.36,-22.64,;28.57,-23.97,;30.06,-24.37,;22.67,-23.43,;21.22,-22.94,;20.3,-24.18,;21.19,-25.43,;22.66,-24.97,)|
Show InChI InChI=1S/C24H32N4O4S/c1-24(20-6-5-15-33-20,27-10-3-2-4-11-27)23(30)32-19-16-28(12-7-18(19)8-13-28)17-22(29)25-21-9-14-31-26-21/h5-6,9,14-15,18-19H,2-4,7-8,10-13,16-17H2,1H3/p+1/t18?,19-,24-,28?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419480
PNG
(CHEMBL1921943)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(10.86,1.34,;10.87,2.89,;10.87,4.43,;12.2,5.2,;12.2,6.74,;10.87,7.53,;9.53,6.74,;9.52,5.19,;12.21,2.11,;12.22,.57,;13.55,2.89,;14.89,2.12,;14.89,.57,;16.23,-.18,;16.24,-1.72,;17.57,-2.48,;17.58,-4.02,;18.9,-1.71,;20.24,-2.47,;20.24,-4,;21.58,-4.76,;22.9,-3.98,;22.89,-2.44,;21.55,-1.69,;17.56,.57,;17.56,2.12,;16.23,2.91,;15.44,1.58,;16.93,1.18,;9.63,1.98,;8.17,2.45,;7.27,1.2,;8.18,-.04,;9.64,.44,)|
Show InChI InChI=1S/C27H35N3O3S/c1-27(24-11-8-18-34-24,29-14-6-3-7-15-29)26(32)33-23-19-30(16-12-21(23)13-17-30)20-25(31)28-22-9-4-2-5-10-22/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3/p+1/t21?,23-,27-,30?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419471
PNG
(CHEMBL1922055)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3cc(on3)-c3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(23.03,-34.84,;23.05,-33.3,;23.04,-31.76,;24.38,-30.99,;24.38,-29.45,;23.04,-28.67,;21.7,-29.45,;21.7,-31,;24.39,-34.07,;24.39,-35.62,;25.72,-33.29,;27.07,-34.07,;27.07,-35.61,;28.4,-36.37,;28.41,-37.91,;29.75,-38.67,;31.22,-38.19,;32.12,-39.43,;31.22,-40.67,;29.76,-40.21,;33.66,-39.43,;34.43,-40.76,;35.97,-40.76,;36.73,-39.43,;35.95,-38.09,;34.42,-38.1,;29.74,-35.61,;29.74,-34.07,;28.4,-33.28,;27.62,-34.61,;29.1,-35.01,;21.71,-34.07,;20.38,-33.3,;19.05,-34.07,;19.05,-35.6,;20.39,-36.37,;21.72,-35.6,)|
Show InChI InChI=1S/C31H38N3O3/c1-31(26-13-7-3-8-14-26,33-17-9-4-10-18-33)30(35)36-29-23-34(19-15-25(29)16-20-34)22-27-21-28(37-32-27)24-11-5-2-6-12-24/h2-3,5-8,11-14,21,25,29H,4,9-10,15-20,22-23H2,1H3/q+1/t25?,29-,31-,34?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419475
PNG
(CHEMBL1922050)
Show InChI InChI=1S/C27H35N5O3/c1-27(22-8-4-2-5-9-22,31-14-6-3-7-15-31)26(34)35-23-19-32(16-10-21(23)11-17-32)20-25(33)30-24-18-28-12-13-29-24/h2,4-5,8-9,12-13,18,21,23H,3,6-7,10-11,14-17,19-20H2,1H3/p+1/t21?,23-,27-,32?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419479
PNG
(CHEMBL1921944)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(26.17,1.93,;26.18,3.47,;26.18,5.02,;27.52,5.78,;27.52,7.32,;26.18,8.11,;24.84,7.32,;24.84,5.77,;27.53,2.7,;27.53,1.15,;28.86,3.48,;30.21,2.7,;30.21,1.16,;31.54,.4,;31.55,-1.14,;32.89,-1.9,;32.9,-3.44,;34.22,-1.12,;35.55,-1.88,;35.56,-3.42,;36.89,-4.18,;38.22,-3.4,;38.21,-1.86,;39.53,-1.07,;36.87,-1.1,;32.88,1.16,;32.88,2.7,;31.54,3.49,;30.76,2.16,;32.24,1.76,;24.85,2.7,;23.53,3.47,;22.2,2.7,;22.19,1.16,;23.54,.39,;24.86,1.17,)|
Show InChI InChI=1S/C29H36FN3O3/c1-29(23-9-4-2-5-10-23,32-15-6-3-7-16-32)28(35)36-26-20-33(17-13-22(26)14-18-33)21-27(34)31-25-12-8-11-24(30)19-25/h2,4-5,8-12,19,22,26H,3,6-7,13-18,20-21H2,1H3/p+1/t22?,26-,29-,33?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419537
PNG
(CHEMBL1921942)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.89,.59,;-5.88,2.13,;-5.89,3.68,;-4.55,4.45,;-4.55,5.99,;-5.88,6.76,;-7.22,5.99,;-7.23,4.44,;-4.54,1.36,;-4.53,-.19,;-3.2,2.14,;-1.86,1.37,;-1.86,-.18,;-.52,-.94,;-.51,-2.48,;.83,-3.24,;.84,-4.78,;2.15,-2.46,;3.49,-3.22,;3.49,-4.76,;4.83,-5.52,;6.16,-4.74,;6.14,-3.19,;4.81,-2.44,;.81,-.18,;.81,1.37,;-.52,2.15,;-1.31,.82,;.18,.43,;-7.21,1.36,;-8.54,2.13,;-9.87,1.37,;-9.87,-.17,;-8.53,-.94,;-7.2,-.17,)|
Show InChI InChI=1S/C29H37N3O3/c1-29(24-11-5-2-6-12-24,31-17-9-4-10-18-31)28(34)35-26-21-32(19-15-23(26)16-20-32)22-27(33)30-25-13-7-3-8-14-25/h2-3,5-8,11-14,23,26H,4,9-10,15-22H2,1H3/p+1/t23?,26-,29-,32?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419491
PNG
(CHEMBL1921927)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(27.45,-44.75,;27.46,-43.2,;27.46,-41.66,;28.8,-40.89,;28.79,-39.35,;27.46,-38.57,;26.12,-39.35,;26.11,-40.9,;28.8,-43.98,;28.81,-45.52,;30.14,-43.2,;31.48,-43.97,;31.48,-45.52,;32.82,-46.28,;32.87,-47.82,;34.22,-48.55,;35.53,-47.74,;36.89,-48.46,;38.19,-47.64,;39.55,-48.37,;40.85,-47.56,;40.8,-46.02,;39.43,-45.29,;38.13,-46.11,;34.16,-45.52,;34.16,-43.97,;32.82,-43.18,;32.04,-44.51,;33.52,-44.91,;26.13,-43.98,;24.8,-43.22,;23.47,-43.99,;23.48,-45.53,;24.82,-46.29,;26.15,-45.51,)|
Show InChI InChI=1S/C31H43N2O2/c1-31(28-16-7-3-8-17-28,32-20-10-4-11-21-32)30(34)35-29-25-33(23-18-27(29)19-24-33)22-12-9-15-26-13-5-2-6-14-26/h2-3,5-8,13-14,16-17,27,29H,4,9-12,15,18-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419482
PNG
(CHEMBL1921940)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:11.11,1.8,(12.77,-33.6,;12.78,-32.06,;12.77,-30.52,;14.11,-29.75,;14.11,-28.22,;12.77,-27.44,;11.44,-28.22,;11.43,-29.76,;14.12,-32.84,;14.12,-34.38,;15.45,-32.06,;16.79,-32.83,;16.79,-34.37,;18.13,-35.13,;18.14,-36.67,;19.47,-37.42,;20.8,-36.65,;19.48,-38.96,;19.46,-34.37,;19.46,-32.83,;18.13,-32.04,;17.34,-33.37,;18.83,-33.77,;11.45,-32.83,;10.13,-32.06,;8.8,-32.83,;8.8,-34.37,;10.14,-35.13,;11.46,-34.36,)|
Show InChI InChI=1S/C23H33N3O3/c1-23(19-8-4-2-5-9-19,25-12-6-3-7-13-25)22(28)29-20-16-26(17-21(24)27)14-10-18(20)11-15-26/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H-,24,27)/p+1/t18?,20-,23-,26?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419499
PNG
(CHEMBL1921914)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCC3CCCCC3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(27.17,1.58,;27.18,3.12,;27.18,4.67,;28.52,5.44,;28.52,6.98,;27.18,7.76,;25.84,6.98,;25.84,5.43,;28.52,2.35,;28.53,.8,;29.86,3.13,;31.2,2.36,;31.2,.81,;32.54,.05,;32.59,-1.49,;33.94,-2.22,;35.25,-1.41,;36.6,-2.15,;37.91,-1.35,;37.87,.19,;36.51,.93,;35.2,.12,;33.88,.81,;33.88,2.36,;32.54,3.14,;31.76,1.81,;33.24,1.41,;25.93,2.23,;24.47,2.72,;23.55,1.49,;24.44,.23,;25.91,.69,)|
Show InChI InChI=1S/C27H43N2O2S/c1-27(25-11-8-20-32-25,28-15-6-3-7-16-28)26(30)31-24-21-29(18-13-23(24)14-19-29)17-12-22-9-4-2-5-10-22/h8,11,20,22-24H,2-7,9-10,12-19,21H2,1H3/q+1/t23?,24-,27-,29?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419503
PNG
(CHEMBL1921910)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccc4ccccc4c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(10.47,-40.88,;10.48,-39.34,;10.47,-37.79,;11.81,-37.02,;11.81,-35.48,;10.47,-34.7,;9.13,-35.48,;9.13,-37.03,;11.82,-40.11,;11.83,-41.66,;13.16,-39.33,;14.51,-40.1,;14.51,-41.65,;15.84,-42.41,;15.89,-43.95,;17.24,-44.68,;18.58,-43.91,;18.57,-42.38,;19.89,-41.6,;21.24,-42.37,;22.56,-41.6,;23.89,-42.37,;23.9,-43.91,;22.56,-44.68,;21.24,-43.91,;19.91,-44.68,;17.18,-41.65,;17.18,-40.1,;15.84,-39.32,;15.06,-40.65,;16.54,-41.04,;9.14,-40.09,;7.81,-39.31,;6.48,-40.07,;6.46,-41.61,;7.8,-42.39,;9.13,-41.63,)|
Show InChI InChI=1S/C33H41N2O2/c1-33(30-12-4-2-5-13-30,34-19-8-3-9-20-34)32(36)37-31-25-35(22-17-28(31)18-23-35)21-16-26-14-15-27-10-6-7-11-29(27)24-26/h2,4-7,10-15,24,28,31H,3,8-9,16-23,25H2,1H3/q+1/t28?,31-,33-,35?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185681
PNG
((R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methyls...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cccc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419530
PNG
(CHEMBL1921928)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(-6.76,.93,;-6.75,2.48,;-6.76,4.02,;-5.42,4.79,;-5.42,6.33,;-6.76,7.11,;-8.1,6.33,;-8.1,4.78,;-5.41,1.7,;-5.41,.16,;-4.07,2.48,;-2.73,1.71,;-2.73,.16,;-1.39,-.6,;-1.35,-2.14,;.01,-2.87,;1.32,-2.06,;2.67,-2.78,;3.98,-1.96,;5.33,-2.69,;6.64,-1.88,;6.59,-.34,;5.22,.39,;3.92,-.43,;-.06,.16,;-.06,1.71,;-1.39,2.5,;-2.18,1.17,;-.69,.77,;-8.01,1.59,;-9.47,2.09,;-10.39,.86,;-9.51,-.4,;-8.03,.05,)|
Show InChI InChI=1S/C29H41N2O2S/c1-29(27-14-10-22-34-27,30-17-7-3-8-18-30)28(32)33-26-23-31(20-15-25(26)16-21-31)19-9-6-13-24-11-4-2-5-12-24/h2,4-5,10-12,14,22,25-26H,3,6-9,13,15-21,23H2,1H3/q+1/t25?,26-,29-,31?/m0/s1
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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419525
PNG
(CHEMBL1922058)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3noc(n3)-c3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.8,(28.15,-48.94,;28.16,-47.39,;28.16,-45.85,;29.5,-45.08,;29.49,-43.54,;28.16,-42.76,;26.82,-43.54,;26.81,-45.09,;29.5,-48.17,;29.51,-49.71,;30.84,-47.39,;32.18,-48.16,;32.18,-49.71,;33.52,-50.47,;33.53,-52,;34.87,-52.76,;34.88,-54.3,;36.34,-54.77,;37.24,-53.53,;36.33,-52.28,;38.78,-53.52,;39.55,-54.86,;41.09,-54.85,;41.85,-53.52,;41.07,-52.18,;39.54,-52.19,;34.85,-49.71,;34.85,-48.16,;33.52,-47.37,;32.74,-48.7,;34.22,-49.1,;26.83,-48.16,;25.38,-47.68,;24.46,-48.91,;25.35,-50.17,;26.82,-49.71,)|
Show InChI InChI=1S/C28H35N4O3S/c1-28(24-11-8-18-36-24,31-14-6-3-7-15-31)27(33)34-23-19-32(16-12-21(23)13-17-32)20-25-29-26(35-30-25)22-9-4-2-5-10-22/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3/q+1/t21?,23-,28-,32?/m0/s1
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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419521
PNG
(CHEMBL1924029)
Show SMILES CC(N1CCCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
Show InChI InChI=1S/C21H33N2O2/c1-21(18-10-6-4-7-11-18,22-14-8-5-9-15-22)20(24)25-19-12-16-23(2,3)17-13-19/h4,6-7,10-11,19H,5,8-9,12-17H2,1-3H3/q+1
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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50417445
PNG
(AHR-504 | CUVPOSA | GLYCOPYRROLATE)
Show SMILES C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419496
PNG
(CHEMBL1921921)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(27.34,-20.68,;27.35,-19.14,;27.34,-17.6,;28.68,-16.83,;28.68,-15.29,;27.34,-14.51,;26,-15.29,;26,-16.84,;28.69,-19.91,;28.69,-21.46,;30.03,-19.13,;31.37,-19.91,;31.37,-21.45,;32.7,-22.21,;32.75,-23.75,;34.1,-24.48,;35.41,-23.67,;36.77,-24.4,;38.07,-23.59,;39.42,-24.31,;39.47,-25.86,;38.16,-26.67,;36.81,-25.94,;34.04,-21.45,;34.04,-19.91,;32.7,-19.12,;31.92,-20.45,;33.4,-20.85,;26.02,-19.92,;24.69,-19.15,;23.36,-19.93,;23.37,-21.47,;24.71,-22.23,;26.03,-21.45,)|
Show InChI InChI=1S/C29H40N3O2/c1-29(26-12-4-2-5-13-26,31-17-6-3-7-18-31)28(33)34-27-23-32(20-14-25(27)15-21-32)19-9-11-24-10-8-16-30-22-24/h2,4-5,8,10,12-13,16,22,25,27H,3,6-7,9,11,14-15,17-21,23H2,1H3/q+1/t25?,27-,29-,32?/m0/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419494
PNG
(CHEMBL1921924)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-1.16,-4.27,;-1.15,-2.72,;-1.16,-1.18,;.18,-.41,;.18,1.13,;-1.16,1.91,;-2.5,1.13,;-2.5,-.42,;.19,-3.5,;.2,-5.05,;1.53,-2.72,;2.88,-3.49,;2.88,-5.04,;4.21,-5.8,;4.26,-7.34,;5.61,-8.07,;6.92,-7.26,;8.28,-7.99,;9.52,-7.08,;10.77,-7.99,;12.26,-7.67,;13.28,-8.81,;12.81,-10.27,;11.31,-10.58,;10.29,-9.44,;8.75,-9.45,;5.55,-5.04,;5.55,-3.49,;4.21,-2.7,;3.43,-4.03,;4.91,-4.43,;-2.48,-3.5,;-3.81,-2.73,;-5.14,-3.51,;-5.13,-5.05,;-3.79,-5.81,;-2.46,-5.03,)|
Show InChI InChI=1S/C31H40N3O3/c1-31(25-11-4-2-5-12-25,33-18-8-3-9-19-33)30(35)37-28-23-34(21-16-24(28)17-22-34)20-10-15-29-32-26-13-6-7-14-27(26)36-29/h2,4-7,11-14,24,28H,3,8-10,15-23H2,1H3/q+1/t24?,28-,31-,34?/m0/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419488
PNG
(CHEMBL1921932)
Show SMILES Cc1ccc(OCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)cc1 |r,wU:19.21,wD:19.20,14.17,(6.31,-15.61,;4.95,-14.89,;3.64,-15.7,;2.29,-14.98,;2.24,-13.45,;.89,-12.73,;-.42,-13.54,;-1.77,-12.81,;-1.82,-11.27,;-.48,-10.51,;-.48,-8.96,;-1.82,-8.18,;-2.6,-9.51,;-1.12,-9.9,;-3.15,-8.96,;-3.15,-10.51,;-4.5,-8.19,;-5.83,-8.97,;-5.83,-10.52,;-7.17,-8.2,;-7.19,-9.74,;-7.18,-6.65,;-5.84,-5.89,;-5.84,-4.35,;-7.18,-3.57,;-8.52,-4.35,;-8.52,-5.9,;-8.51,-8.96,;-9.84,-8.17,;-11.18,-8.93,;-11.2,-10.47,;-9.86,-11.25,;-8.52,-10.49,;3.54,-12.64,;4.89,-13.35,)|
Show InChI InChI=1S/C30H41N2O3/c1-24-11-13-27(14-12-24)34-22-21-32-19-15-25(16-20-32)28(23-32)35-29(33)30(2,26-9-5-3-6-10-26)31-17-7-4-8-18-31/h3,5-6,9-14,25,28H,4,7-8,15-23H2,1-2H3/q+1/t25?,28-,30-,32?/m0/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419470
PNG
(CHEMBL1922056)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3nc(no3)-c3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.9,-46.24,;-5.89,-44.7,;-5.9,-43.15,;-4.56,-42.38,;-4.56,-40.85,;-5.9,-40.07,;-7.24,-40.84,;-7.24,-42.4,;-4.55,-45.47,;-4.55,-47.02,;-3.21,-44.69,;-1.87,-45.46,;-1.87,-47.01,;-.54,-47.77,;-.53,-49.31,;.81,-50.07,;2.28,-49.59,;3.18,-50.83,;2.28,-52.07,;.82,-51.6,;4.72,-50.82,;5.49,-52.16,;7.03,-52.16,;7.8,-50.82,;7.02,-49.49,;5.48,-49.5,;.8,-47.01,;.8,-45.46,;-.54,-44.68,;-1.32,-46.01,;.16,-46.4,;-7.23,-45.47,;-8.55,-44.69,;-9.88,-45.46,;-9.89,-47,;-8.54,-47.77,;-7.22,-47,)|
Show InChI InChI=1S/C30H37N4O3/c1-30(25-13-7-3-8-14-25,33-17-9-4-10-18-33)29(35)36-26-21-34(19-15-23(26)16-20-34)22-27-31-28(32-37-27)24-11-5-2-6-12-24/h2-3,5-8,11-14,23,26H,4,9-10,15-22H2,1H3/q+1/t23?,26-,30-,34?/m0/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185666
PNG
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)
Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419469
PNG
(CHEMBL1922057)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3cc(no3)-c3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.8,(9.92,-45.47,;9.93,-43.93,;9.93,-42.38,;11.27,-41.61,;11.27,-40.08,;9.93,-39.3,;8.59,-40.07,;8.59,-41.63,;11.27,-44.7,;11.28,-46.25,;12.61,-43.92,;13.96,-44.69,;13.96,-46.24,;15.29,-47,;15.3,-48.54,;16.64,-49.3,;18.1,-48.82,;19.01,-50.06,;18.11,-51.3,;16.65,-50.84,;20.55,-50.06,;21.32,-51.39,;22.86,-51.39,;23.62,-50.05,;22.85,-48.72,;21.31,-48.73,;16.63,-46.24,;16.63,-44.69,;15.29,-43.91,;14.51,-45.24,;15.99,-45.63,;8.6,-44.7,;7.15,-44.21,;6.23,-45.44,;7.12,-46.7,;8.59,-46.24,)|
Show InChI InChI=1S/C29H36N3O3S/c1-29(27-11-8-18-36-27,31-14-6-3-7-15-31)28(33)34-26-21-32(16-12-23(26)13-17-32)20-24-19-25(30-35-24)22-9-4-2-5-10-22/h2,4-5,8-11,18-19,23,26H,3,6-7,12-17,20-21H2,1H3/q+1/t23?,26-,29-,32?/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419492
PNG
(CHEMBL1921926)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(11.38,-45.15,;11.39,-43.61,;11.38,-42.06,;12.72,-41.3,;12.72,-39.76,;11.38,-38.98,;10.04,-39.76,;10.04,-41.31,;12.73,-44.38,;12.73,-45.93,;14.06,-43.6,;15.4,-44.37,;15.4,-45.92,;16.74,-46.68,;16.78,-48.21,;18.14,-48.94,;19.45,-48.14,;20.8,-48.86,;20.8,-50.4,;22.13,-51.17,;23.46,-50.41,;24.92,-50.89,;25.84,-49.65,;24.94,-48.4,;23.47,-48.87,;22.13,-48.09,;18.07,-45.92,;18.07,-44.37,;16.74,-43.59,;15.96,-44.92,;17.44,-45.31,;10.06,-44.38,;8.73,-43.62,;7.4,-44.39,;7.41,-45.93,;8.75,-46.69,;10.07,-45.92,)|
Show InChI InChI=1S/C31H40N3O2S/c1-31(26-10-4-2-5-11-26,33-16-6-3-7-17-33)30(35)36-28-22-34(19-14-25(28)15-20-34)18-8-9-24-12-13-27-29(21-24)37-23-32-27/h2,4-5,10-13,21,23,25,28H,3,6-9,14-20,22H2,1H3/q+1/t25?,28-,31-,34?/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419483
PNG
(CHEMBL1921939)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.49,-33.45,;-5.48,-31.9,;-5.48,-30.36,;-4.14,-29.59,;-4.14,-28.05,;-5.48,-27.27,;-6.82,-28.05,;-6.82,-29.6,;-4.13,-32.68,;-4.13,-34.22,;-2.8,-31.89,;-1.45,-32.67,;-1.45,-34.22,;-.12,-34.97,;-.11,-36.51,;1.23,-37.27,;2.56,-36.5,;3.9,-37.26,;5.22,-36.48,;6.56,-37.24,;6.56,-38.78,;7.9,-39.54,;9.23,-38.76,;9.22,-37.22,;7.88,-36.46,;1.22,-34.22,;1.22,-32.67,;-.12,-31.88,;-.9,-33.21,;.58,-33.61,;-6.81,-32.67,;-8.13,-31.9,;-9.47,-32.67,;-9.47,-34.21,;-8.12,-34.98,;-6.8,-34.21,)|
Show InChI InChI=1S/C31H43N2O3/c1-31(28-13-7-3-8-14-28,32-18-9-4-10-19-32)30(34)36-29-25-33(20-15-27(29)16-21-33)22-24-35-23-17-26-11-5-2-6-12-26/h2-3,5-8,11-14,27,29H,4,9-10,15-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1
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n/an/a 0.501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419490
PNG
(CHEMBL1921929)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(9.51,2.28,;9.52,3.82,;9.52,5.36,;10.86,6.13,;10.86,7.68,;9.52,8.46,;8.18,7.68,;8.18,6.12,;10.87,3.04,;10.87,1.5,;12.2,3.83,;13.55,3.05,;13.55,1.51,;14.88,.75,;14.87,-.79,;16.19,-1.57,;17.53,-.81,;18.86,-1.59,;18.85,-3.12,;20.17,-3.89,;21.5,-3.13,;21.5,-1.59,;20.18,-.82,;16.22,1.51,;16.22,3.05,;14.88,3.84,;14.1,2.51,;15.58,2.11,;8.19,3.06,;6.86,3.85,;5.52,3.09,;5.51,1.55,;6.84,.77,;8.18,1.53,)|
Show InChI InChI=1S/C29H39N2O3/c1-29(25-11-5-2-6-12-25,30-17-9-4-10-18-30)28(32)34-27-23-31(19-15-24(27)16-20-31)21-22-33-26-13-7-3-8-14-26/h2-3,5-8,11-14,24,27H,4,9-10,15-23H2,1H3/q+1/t24?,27-,29-,31?/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419485
PNG
(CHEMBL1921936)
Show SMILES C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-6.76,-20.47,;-6.75,-18.93,;-6.75,-17.38,;-5.41,-16.61,;-5.42,-15.08,;-6.75,-14.3,;-8.09,-15.07,;-8.09,-16.62,;-5.41,-19.7,;-5.4,-21.25,;-4.07,-18.92,;-2.73,-19.69,;-2.73,-21.24,;-1.39,-22,;-1.42,-23.54,;-.1,-24.33,;1.24,-23.58,;2.56,-24.37,;3.91,-23.63,;5.22,-24.43,;6.57,-23.68,;6.59,-22.14,;7.94,-21.4,;5.27,-21.35,;3.93,-22.1,;-.06,-21.24,;-.06,-19.69,;-1.39,-18.91,;-2.18,-20.24,;-.69,-20.63,;-8.09,-19.68,;-9.41,-18.9,;-10.75,-19.65,;-10.76,-21.19,;-9.43,-21.97,;-8.1,-21.21,)|
Show InChI InChI=1S/C30H40FN2O3/c1-30(25-9-4-2-5-10-25,32-17-6-3-7-18-32)29(34)36-28-23-33(20-15-24(28)16-21-33)19-8-22-35-27-13-11-26(31)12-14-27/h2,4-5,9-14,24,28H,3,6-8,15-23H2,1H3/q+1/t24?,28-,30-,33?/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50419507
PNG
(CHEMBL1924046)
Show SMILES CC(C)=CCC[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](C)(N1CCCCC1)c1ccccc1 |r,wU:17.19,wD:17.18,12.15,(3.92,-13.41,;2.61,-14.22,;2.65,-15.76,;1.25,-13.49,;-.05,-14.3,;-1.41,-13.57,;-1.45,-12.03,;-.12,-11.27,;-.12,-9.73,;-1.45,-8.94,;-2.24,-10.27,;-.75,-10.67,;-2.79,-9.73,;-2.79,-11.27,;-4.13,-8.95,;-5.47,-9.73,;-5.46,-11.28,;-6.81,-8.96,;-6.82,-10.5,;-6.82,-7.42,;-5.48,-6.64,;-5.48,-5.1,;-6.82,-4.33,;-8.16,-5.1,;-8.16,-6.65,;-8.15,-9.72,;-9.47,-8.93,;-10.81,-9.69,;-10.83,-11.23,;-9.49,-12.01,;-8.16,-11.25,)|
Show InChI InChI=1S/C27H41N2O2/c1-22(2)11-10-18-29-19-14-23(15-20-29)25(21-29)31-26(30)27(3,24-12-6-4-7-13-24)28-16-8-5-9-17-28/h4,6-7,11-13,23,25H,5,8-10,14-21H2,1-3H3/q+1/t23?,25-,27-,29?/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs


Bioorg Med Chem Lett 21: 7440-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.002
BindingDB Entry DOI: 10.7270/Q2H41SPH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50185673
PNG
((S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(...)
Show SMILES CCN(C1CCN(CC[C@@H](c2ccccc2)c2ccc(cc2)S(C)(=O)=O)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3/t31-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha to human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 16: 3533-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.089
BindingDB Entry DOI: 10.7270/Q24B30XJ
More data for this
Ligand-Target Pair
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