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Compile Data Set for Download or QSAR

Found 44 hits of ec50 for UniProtKB: P22303   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117587
PNG
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemet...)
Show SMILES COc1cc2C\C(=C/c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+
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n/an/an/an/a 12n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117594
PNG
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.09,-3.27,;1.22,-2.5,;2.55,-3.27,;3.88,-2.5,;5.21,-3.27,;6.68,-2.78,;7.59,-4.04,;6.68,-5.3,;5.21,-4.81,;3.88,-5.58,;2.55,-4.81,;1.22,-5.58,;-.09,-4.81,;9.13,-4.04,;9.9,-5.37,;9.9,-2.71,;11.44,-2.71,;12.21,-1.38,;13.74,-1.22,;14.37,.18,;13.47,1.42,;12.28,2.4,;14.1,2.84,;15.64,2.99,;16.27,4.39,;17.79,4.54,;18.7,3.29,;18.07,1.88,;16.53,1.74,;11.95,1.28,;11.3,-.12,)|
Show InChI InChI=1S/C26H32NO3S/c1-27(18-20-7-5-4-6-8-20)13-11-19(12-14-27)9-10-22(28)26-16-21-15-23(29-2)24(30-3)17-25(21)31-26/h4-8,15-17,19H,9-14,18H2,1-3H3/q+1
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n/an/an/an/a 19n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 |r,t:1,THB:0:1:4.5.11:18|
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117577
PNG
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(.52,-5.47,;1.15,-6.88,;2.69,-7.05,;3.59,-5.8,;5.13,-5.96,;6.27,-4.92,;7.6,-5.69,;7.28,-7.21,;5.75,-7.37,;4.85,-8.61,;3.32,-8.45,;2.42,-9.7,;.89,-9.55,;9.01,-5.06,;9.17,-3.53,;10.25,-5.97,;11.67,-5.34,;12.94,-5.99,;12.93,-7.54,;14.26,-8.31,;15.6,-7.54,;16.68,-6.44,;16.93,-8.31,;18.27,-7.54,;18.26,-6.01,;19.59,-5.24,;20.93,-6.01,;20.93,-7.55,;19.6,-8.31,;15.6,-5.99,;14.27,-5.22,)|
Show InChI InChI=1S/C26H32NO3S/c1-27(18-20-7-5-4-6-8-20)13-11-19(12-14-27)9-10-22(28)26-16-21-15-23(29-2)24(30-3)17-25(21)31-26/h4-8,15-17,19H,9-14,18H2,1-3H3/q+1
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n/an/an/an/a 19n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/an/an/a 43n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117584
PNG
(1-Benzyl-4-[3-(2,3-dihydro-benzofuran-5-yl)-3-oxo-...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3OCCc3c2)CC1 |(20.14,-5.28,;19.05,-6.38,;20.38,-7.15,;21.72,-6.38,;21.71,-4.84,;23.04,-4.07,;24.38,-4.84,;24.38,-6.38,;23.05,-7.15,;19.05,-4.84,;17.74,-4.07,;16.4,-4.83,;15.14,-4.18,;13.73,-4.81,;12.48,-3.9,;12.65,-2.36,;11.07,-4.53,;10.92,-6.05,;9.52,-6.68,;8.24,-5.79,;6.73,-6.1,;5.96,-4.74,;7.01,-3.59,;8.43,-4.25,;9.83,-3.62,;16.39,-6.37,;17.72,-7.15,)|
Show InChI InChI=1S/C24H30NO2/c1-25(18-20-5-3-2-4-6-20)14-11-19(12-15-25)7-9-23(26)21-8-10-24-22(17-21)13-16-27-24/h2-6,8,10,17,19H,7,9,11-16,18H2,1H3/q+1
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n/an/an/an/a 90n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117595
PNG
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](Cc2ccccc2)cc1
Show InChI InChI=1S/C25H24NO3S/c1-28-22-14-20-15-25(30-24(20)16-23(22)29-2)21(27)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,10-16H,8-9,17H2,1-2H3/q+1
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n/an/an/an/a 99n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117583
PNG
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylmethyl)-...)
Show InChI InChI=1S/C25H32NO3/c1-26(17-19-7-5-4-6-8-19)11-9-18(10-12-26)13-21-14-20-15-23(28-2)24(29-3)16-22(20)25(21)27/h4-8,15-16,18,21H,9-14,17H2,1-3H3/q+1
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n/an/an/an/a 100n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117592
PNG
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylmethyl)-...)
Show SMILES COc1cc2CC(Cc3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H24NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-11,14-15,20H,12-13,16H2,1-2H3/q+1
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n/an/an/an/a 100n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117599
PNG
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CC(O)C1CC[N+](C)(Cc2ccccc2)CC1 |(3.16,-1.52,;4.48,-.75,;5.81,-1.52,;7.12,-.75,;8.45,-1.52,;9.94,-1.03,;10.85,-2.29,;9.94,-3.55,;8.45,-3.06,;7.14,-3.83,;5.81,-3.06,;4.48,-3.83,;3.16,-3.06,;12.39,-2.29,;13.16,-3.62,;13.16,-.96,;14.7,-.96,;15.47,-2.29,;15.47,.37,;16.99,.27,;17.86,1.54,;17.18,2.93,;16.18,4.08,;18.04,4.2,;19.58,4.1,;20.25,2.71,;21.78,2.61,;22.64,3.89,;21.96,5.27,;20.42,5.37,;15.64,3.03,;14.78,1.75,)|
Show InChI InChI=1S/C26H32NO4S/c1-27(17-18-7-5-4-6-8-18)11-9-19(10-12-27)21(28)15-22(29)26-14-20-13-23(30-2)24(31-3)16-25(20)32-26/h4-8,13-14,16,19,21,28H,9-12,15,17H2,1-3H3/q+1
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n/an/an/an/a 170n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117620
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1
Show InChI InChI=1S/C21H24NO4S/c1-24-11-10-22-8-6-15(7-9-22)4-5-17(23)21-13-16-12-18(25-2)19(26-3)14-20(16)27-21/h6-9,12-14H,4-5,10-11H2,1-3H3/q+1
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n/an/an/an/a 290n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117580
PNG
(1-Benzyl-1-methyl-4-[3-oxo-3-(2,3,4,5-tetrahydro-1...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3CCCCNc3c2)CC1 |(5.9,-6.04,;5.9,-4.5,;4.57,-5.27,;3.23,-4.5,;1.9,-5.27,;.57,-4.5,;.57,-2.95,;1.9,-2.18,;3.23,-2.95,;5.9,-2.95,;7.23,-2.18,;8.57,-2.95,;9.92,-2.18,;11.25,-2.95,;12.59,-2.18,;12.59,-.64,;13.92,-2.95,;15.25,-2.18,;16.59,-2.95,;16.59,-4.5,;18.04,-5.08,;18.48,-6.55,;17.61,-7.82,;16.09,-7.91,;15.02,-6.81,;15.25,-5.27,;13.92,-4.5,;8.57,-4.5,;7.23,-5.27,)|
Show InChI InChI=1S/C26H35N2O/c1-28(20-22-7-3-2-4-8-22)17-14-21(15-18-28)10-13-26(29)24-12-11-23-9-5-6-16-27-25(23)19-24/h2-4,7-8,11-12,19,21,27H,5-6,9-10,13-18,20H2,1H3/q+1
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n/an/an/an/a 331n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117574
PNG
(1-Benzyl-1-methyl-4-[3-(5-methyl-1-phenyl-1H-pyraz...)
Show SMILES Cc1cc(nn1-c1ccccc1)C(=O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(5.62,-.38,;6.31,-1.76,;7.82,-2.01,;8.06,-3.52,;6.68,-4.21,;5.61,-3.13,;4.08,-3.34,;3.13,-2.15,;1.59,-2.36,;1.03,-3.81,;2.01,-5.02,;3.53,-4.78,;9.47,-2.9,;9.64,-1.36,;10.72,-3.8,;12.12,-3.17,;13.38,-3.81,;13.38,-5.37,;14.71,-6.14,;16.04,-5.37,;17.13,-4.27,;17.37,-6.14,;18.7,-5.37,;18.7,-3.83,;20.03,-3.06,;21.37,-3.83,;21.37,-5.37,;20.03,-6.14,;16.05,-3.83,;14.72,-3.06,)|
Show InChI InChI=1S/C26H32N3O/c1-21-19-25(27-28(21)24-11-7-4-8-12-24)26(30)14-13-22-15-17-29(2,18-16-22)20-23-9-5-3-6-10-23/h3-12,19,22H,13-18,20H2,1-2H3/q+1
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n/an/an/an/a 430n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117576
PNG
(1-Benzyl-4-[3-(6-methoxy-naphthalen-2-yl)-3-oxo-pr...)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(-3.21,-6.68,;-1.98,-7.59,;-.58,-6.98,;-.39,-5.42,;1.03,-4.81,;2.27,-5.74,;3.67,-5.12,;4.91,-6.03,;4.76,-7.54,;3.36,-8.17,;2.08,-7.28,;.68,-7.89,;6.32,-5.4,;6.49,-3.86,;7.57,-6.3,;8.98,-5.68,;10.24,-6.32,;11.58,-5.56,;12.9,-6.33,;12.89,-7.87,;13.98,-6.77,;14.22,-8.64,;15.56,-7.87,;16.89,-8.64,;18.22,-7.87,;18.22,-6.33,;16.88,-5.56,;15.55,-6.33,;11.56,-8.64,;10.23,-7.86,)|
Show InChI InChI=1S/C27H32NO2/c1-28(20-22-6-4-3-5-7-22)16-14-21(15-17-28)8-13-27(29)25-10-9-24-19-26(30-2)12-11-23(24)18-25/h3-7,9-12,18-19,21H,8,13-17,20H2,1-2H3/q+1
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n/an/an/an/a 530n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117582
PNG
(9-methoxy-4,4-dimethyl-(1S,14R)-11-oxa-4-azoniatet...)
Show SMILES COc1ccc2C[N+](C)(C)CC[C@@]34C=C[C@H](O)CC3Oc1c24 |c:13|
Show InChI InChI=1S/C18H24NO3/c1-19(2)9-8-18-7-6-13(20)10-15(18)22-17-14(21-3)5-4-12(11-19)16(17)18/h4-7,13,15,20H,8-11H2,1-3H3/q+1/t13-,15?,18-/m0/s1
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n/an/an/an/a 630n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117615
PNG
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C1CC[N+](C)(Cc2ccccc2)CC1 |(11.32,-7.89,;12.1,-6.55,;11.32,-5.22,;9.78,-5.22,;9.01,-6.55,;9.78,-7.89,;7.47,-6.55,;6.55,-5.29,;5.07,-5.78,;3.74,-5.01,;2.42,-5.78,;1.08,-5.01,;-.23,-5.78,;2.42,-7.33,;1.08,-8.1,;-.23,-7.33,;3.75,-8.1,;5.07,-7.33,;6.55,-7.82,;12.1,-3.89,;13.63,-3.98,;14.5,-2.72,;13.82,-1.32,;12.81,-.17,;14.68,-.05,;16.23,-.15,;17.07,1.11,;18.61,1.02,;19.29,-.38,;18.42,-1.64,;16.89,-1.55,;12.28,-1.22,;11.41,-2.51,)|
Show InChI InChI=1S/C27H34NO4S/c1-28(18-19-8-6-5-7-9-19)12-10-20(11-13-28)23(30-2)16-22(29)27-15-21-14-24(31-3)25(32-4)17-26(21)33-27/h5-9,14-15,17,20,23H,10-13,16,18H2,1-4H3/q+1
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n/an/an/an/a 650n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117590
PNG
(1-Benzyl-4-[(5,6-dimethoxy-1-oxo-indan-2-yl)-hydro...)
Show SMILES COc1cc2C[C@H]([C@H](O)C3CC[N+](C)(Cc4ccccc4)CC3)C(=O)c2cc1OC |wU:6.6,wD:7.7,(2.6,-10.37,;4.14,-10.38,;4.91,-9.05,;6.45,-9.05,;7.22,-7.73,;8.73,-7.42,;8.9,-5.88,;10.23,-5.12,;10.24,-3.58,;11.57,-5.89,;12.91,-5.13,;14.23,-5.9,;14.22,-7.44,;14.22,-8.98,;15.55,-8.21,;16.89,-7.44,;18.22,-8.21,;19.56,-7.44,;19.56,-5.89,;18.22,-5.12,;16.89,-5.9,;12.89,-8.21,;11.56,-7.43,;7.5,-5.26,;7.17,-3.74,;6.46,-6.39,;4.93,-6.38,;4.15,-7.71,;2.61,-7.7,;1.85,-6.35,)|
Show InChI InChI=1S/C25H32NO4/c1-26(16-17-7-5-4-6-8-17)11-9-18(10-12-26)24(27)21-13-19-14-22(29-2)23(30-3)15-20(19)25(21)28/h4-8,14-15,18,21,24,27H,9-13,16H2,1-3H3/q+1/t18?,21-,24-,26?/m1/s1
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n/an/an/an/a 890n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50037157
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2,3,4,5-tetrahydro-...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2CCCCNc2c1
Show InChI InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2
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n/an/an/an/a 1.14E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117589
PNG
(1-Benzyl-4-[(5,6-dimethoxy-1-oxo-indan-2-yl)-hydro...)
Show SMILES COc1cc2CC(C(O)C3CC[N+](C)(Cc4ccccc4)CC3)C(=O)c2cc1OC |(2.64,-10.43,;4.19,-10.44,;4.96,-9.1,;6.5,-9.1,;7.27,-7.77,;8.78,-7.47,;8.96,-5.92,;10.29,-5.15,;10.3,-3.61,;11.63,-5.94,;12.96,-5.18,;14.29,-5.95,;14.29,-7.49,;14.27,-9.03,;15.62,-8.26,;16.96,-7.49,;18.29,-8.26,;19.63,-7.49,;19.63,-5.94,;18.29,-5.17,;16.96,-5.94,;12.95,-8.26,;11.62,-7.48,;7.54,-5.29,;7.22,-3.79,;6.51,-6.44,;4.96,-6.41,;4.19,-7.75,;2.65,-7.75,;1.88,-6.41,)|
Show InChI InChI=1S/C25H32NO4/c1-26(16-17-7-5-4-6-8-17)11-9-18(10-12-26)24(27)21-13-19-14-22(29-2)23(30-3)15-20(19)25(21)28/h4-8,14-15,18,21,24,27H,9-13,16H2,1-3H3/q+1
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n/an/an/an/a 1.44E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117585
PNG
(1-Benzyl-4-[3-(5,6-dimethoxy-1-methyl-1H-indol-2-y...)
Show SMILES COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC |(-2.15,-5.79,;-1.52,-7.21,;.01,-7.37,;.92,-6.12,;2.45,-6.28,;3.58,-5.26,;4.91,-6.03,;6.32,-5.4,;6.49,-3.86,;7.57,-6.3,;8.98,-5.68,;10.24,-6.32,;11.58,-5.56,;12.9,-6.33,;12.89,-7.87,;13.98,-6.77,;14.22,-8.64,;15.56,-7.87,;16.89,-8.64,;18.22,-7.87,;18.22,-6.33,;16.88,-5.56,;15.55,-6.33,;11.56,-8.64,;10.23,-7.86,;4.6,-7.54,;5.63,-8.68,;3.06,-7.68,;2.17,-8.94,;.64,-8.78,;-.25,-10.02,;-1.79,-9.87,)|
Show InChI InChI=1S/C27H35N2O3/c1-28-23-18-27(32-4)26(31-3)17-22(23)16-24(28)25(30)11-10-20-12-14-29(2,15-13-20)19-21-8-6-5-7-9-21/h5-9,16-18,20H,10-15,19H2,1-4H3/q+1
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n/an/an/an/a 1.60E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117612
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H23FNO3S/c1-29-22-13-19-14-25(31-24(19)15-23(22)30-2)21(28)8-5-17-9-11-27(12-10-17)16-18-3-6-20(26)7-4-18/h3-4,6-7,9-15H,5,8,16H2,1-2H3/q+1
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n/an/an/an/a 1.65E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117617
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1
Show InChI InChI=1S/C27H26NO5S/c1-31-23-14-21-15-26(34-25(21)16-24(23)32-2)22(29)9-6-18-10-12-28(13-11-18)17-19-4-7-20(8-5-19)27(30)33-3/h4-5,7-8,10-16H,6,9,17H2,1-3H3/q+1
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n/an/an/an/a 1.67E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117591
PNG
(4-(3-Benzo[1,3]dioxol-5-yl-3-oxo-propyl)-1-benzyl-...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3OCOc3c2)CC1 |(20.14,-5.28,;19.05,-6.38,;20.38,-7.15,;21.72,-6.38,;21.71,-4.84,;23.04,-4.07,;24.38,-4.84,;24.38,-6.38,;23.05,-7.15,;17.72,-7.15,;16.39,-6.37,;16.4,-4.83,;15.14,-4.18,;13.73,-4.81,;12.48,-3.9,;12.65,-2.36,;11.07,-4.53,;10.92,-6.05,;9.52,-6.68,;8.26,-5.79,;6.73,-6.1,;5.97,-4.74,;7.01,-3.6,;8.43,-4.25,;9.83,-3.62,;17.74,-4.07,;19.05,-4.84,)|
Show InChI InChI=1S/C23H28NO3/c1-24(16-19-5-3-2-4-6-19)13-11-18(12-14-24)7-9-21(25)20-8-10-22-23(15-20)27-17-26-22/h2-6,8,10,15,18H,7,9,11-14,16-17H2,1H3/q+1
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n/an/an/an/a 1.70E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117623
PNG
(1-Cyclobutylmethyl-4-[3-(5,6-dimethoxy-benzo[b]thi...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](CC2CCC2)cc1
Show InChI InChI=1S/C23H26NO3S/c1-26-20-12-18-13-23(28-22(18)14-21(20)27-2)19(25)7-6-16-8-10-24(11-9-16)15-17-4-3-5-17/h8-14,17H,3-7,15H2,1-2H3/q+1
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n/an/an/an/a 1.72E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117593
PNG
(1-Benzyl-4-[(5,6-dimethoxy-1-oxo-indan-2-yl)-hydro...)
Show SMILES COc1cc2CC(C(O)c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H24NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-11,13-14,20,23,26H,12,15H2,1-2H3/q+1
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n/an/an/an/a 1.88E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117604
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](C)cc1
Show InChI InChI=1S/C19H20NO3S/c1-20-8-6-13(7-9-20)4-5-15(21)19-11-14-10-16(22-2)17(23-3)12-18(14)24-19/h6-12H,4-5H2,1-3H3/q+1
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n/an/an/an/a 2.50E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50366796
PNG
(CHEMBL609440)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](Cc2ccc(o2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H21N2O6S/c1-29-19-11-16-12-22(32-21(16)13-20(19)30-2)18(26)5-3-15-7-9-24(10-8-15)14-17-4-6-23(31-17)25(27)28/h4,6-13H,3,5,14H2,1-2H3/q+1
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n/an/an/an/a 2.67E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117614
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](Cc2ccsc2)cc1
Show InChI InChI=1S/C23H22NO3S2/c1-26-20-11-18-12-23(29-22(18)13-21(20)27-2)19(25)4-3-16-5-8-24(9-6-16)14-17-7-10-28-15-17/h5-13,15H,3-4,14H2,1-2H3/q+1
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n/an/an/an/a 2.70E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117575
PNG
(1-Benzyl-4-[(5,6-dimethoxy-1-oxo-indan-2-yl)-hydro...)
Show InChI InChI=1S/C25H32NO4/c1-26(16-17-7-5-4-6-8-17)11-9-18(10-12-26)24(27)21-13-19-14-22(29-2)23(30-3)15-20(19)25(21)28/h4-8,14-15,18,21,24,27H,9-13,16H2,1-3H3/q+1/t18?,21-,24+,26?/m1/s1
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n/an/an/an/a 2.70E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117603
PNG
(1-Allyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl)...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](CC=C)cc1
Show InChI InChI=1S/C21H22NO3S/c1-4-9-22-10-7-15(8-11-22)5-6-17(23)21-13-16-12-18(24-2)19(25-3)14-20(16)26-21/h4,7-8,10-14H,1,5-6,9H2,2-3H3/q+1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117578
PNG
(1-Benzyl-4-[3-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3OCCOc3c2)CC1 |(20.14,-5.28,;19.05,-6.38,;20.38,-7.15,;21.72,-6.38,;23.05,-7.15,;24.38,-6.38,;24.38,-4.84,;23.04,-4.07,;21.71,-4.84,;19.05,-4.84,;17.74,-4.07,;16.4,-4.83,;15.14,-4.18,;13.73,-4.81,;12.48,-3.9,;12.65,-2.36,;11.07,-4.53,;10.92,-6.05,;9.52,-6.68,;8.26,-5.79,;6.84,-6.42,;5.58,-5.49,;5.75,-3.94,;7.19,-3.32,;8.43,-4.25,;9.83,-3.62,;16.39,-6.37,;17.72,-7.15,)|
Show InChI InChI=1S/C24H30NO3/c1-25(18-20-5-3-2-4-6-20)13-11-19(12-14-25)7-9-22(26)21-8-10-23-24(17-21)28-16-15-27-23/h2-6,8,10,17,19H,7,9,11-16,18H2,1H3/q+1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117596
PNG
(1-Cyclopropylmethyl-4-[3-(5,6-dimethoxy-benzo[b]th...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCc1cc[n+](CC2CC2)cc1
Show InChI InChI=1S/C22H24NO3S/c1-25-19-11-17-12-22(27-21(17)13-20(19)26-2)18(24)6-5-15-7-9-23(10-8-15)14-16-3-4-16/h7-13,16H,3-6,14H2,1-2H3/q+1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117605
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1
Show InChI InChI=1S/C20H22NO3S/c1-4-21-9-7-14(8-10-21)5-6-16(22)20-12-15-11-17(23-2)18(24-3)13-19(15)25-20/h7-13H,4-6H2,1-3H3/q+1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117600
PNG
(1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CC(O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.74,-2.58,;.58,-1.81,;1.92,-2.58,;3.23,-1.81,;4.56,-2.58,;6.05,-2.09,;6.96,-3.35,;6.05,-4.61,;4.56,-4.12,;3.25,-4.89,;1.92,-4.12,;.58,-4.89,;-.74,-4.12,;8.5,-3.35,;9.27,-4.68,;9.27,-2.01,;10.82,-2.01,;11.59,-3.35,;11.59,-.68,;13.13,-.68,;13.88,.67,;15.4,.9,;15.95,2.34,;14.98,3.54,;13.74,4.44,;15.54,4.98,;17.06,5.22,;18.02,4.02,;19.54,4.27,;20.1,5.7,;19.12,6.91,;17.6,6.65,;13.46,3.29,;12.9,1.85,)|
Show InChI InChI=1S/C28H36NO4S/c1-29(19-21-7-5-4-6-8-21)13-11-20(12-14-29)9-10-23(30)17-24(31)28-16-22-15-25(32-2)26(33-3)18-27(22)34-28/h4-8,15-16,18,20,23,30H,9-14,17,19H2,1-3H3/q+1
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n/an/an/an/a 6.60E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117616
PNG
(1-Benzyl-4-[2-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)C=C1CC[N+](C)(Cc2ccccc2)CC1 |(3.16,-1.52,;4.48,-.75,;5.81,-1.52,;7.12,-.75,;8.45,-1.52,;9.94,-1.03,;10.85,-2.29,;9.94,-3.55,;8.45,-3.06,;7.14,-3.83,;5.81,-3.06,;4.48,-3.83,;3.16,-3.06,;12.39,-2.29,;13.16,-3.62,;13.16,-.96,;14.7,-.96,;15.1,-2.43,;16.59,-2.82,;17.67,-1.73,;18.43,-.38,;19.16,-2.11,;19.58,-3.59,;21.05,-3.97,;21.47,-5.44,;20.4,-6.56,;18.91,-6.17,;18.49,-4.69,;17.25,-.24,;15.76,.14,)|
Show InChI InChI=1S/C25H28NO3S/c1-26(17-19-7-5-4-6-8-19)11-9-18(10-12-26)13-21(27)25-15-20-14-22(28-2)23(29-3)16-24(20)30-25/h4-8,13-16H,9-12,17H2,1-3H3/q+1/b18-13-
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n/an/an/an/a 7.67E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117608
PNG
(1-Benzyl-4-[2-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show InChI InChI=1S/C25H30NO4S.BrH/c1-26(17-18-7-5-4-6-8-18)11-9-25(28,10-12-26)16-20(27)24-14-19-13-21(29-2)22(30-3)15-23(19)31-24;/h4-8,13-15,28H,9-12,16-17H2,1-3H3;1H/q+1;/p-1
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n/an/an/an/a 9.43E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117573
PNG
(14,16-dimethyl-14-azonia-6-azatetracyclo[7.5.3.01,...)
Show SMILES C[NH+]1CCCC2C3Cc4[nH]c(=O)ccc4C12CC(C)=C3 |c:21,TLB:4:5:14.8.7:19.17.16,13:14:5:19.17.16,THB:9:8:5:19.17.16|
Show InChI InChI=1S/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/p+1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117606
PNG
(1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCCCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.74,-2.58,;.58,-1.81,;1.92,-2.58,;3.23,-1.81,;4.56,-2.58,;6.05,-2.09,;6.96,-3.35,;6.05,-4.61,;4.56,-4.12,;3.25,-4.89,;1.92,-4.12,;.58,-4.89,;-.74,-4.12,;8.5,-3.35,;9.27,-4.68,;9.27,-2.01,;10.82,-2.01,;11.59,-.68,;13.13,-.68,;13.88,.67,;15.4,.9,;15.95,2.34,;14.98,3.54,;13.74,4.44,;15.54,4.98,;17.06,5.22,;17.6,6.65,;19.12,6.91,;20.1,5.7,;19.54,4.27,;18.02,4.02,;13.46,3.29,;12.9,1.85,)|
Show InChI InChI=1S/C28H36NO3S/c1-29(20-22-10-5-4-6-11-22)15-13-21(14-16-29)9-7-8-12-24(30)28-18-23-17-25(31-2)26(32-3)19-27(23)33-28/h4-6,10-11,17-19,21H,7-9,12-16,20H2,1-3H3/q+1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117621
PNG
(1-Benzyl-4-(5,6-dimethoxy-benzo[b]thiophen-2-ylmet...)
Show SMILES COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC |(3.16,-1.52,;4.48,-.75,;5.81,-1.52,;7.12,-.75,;8.45,-1.52,;9.94,-1.03,;10.85,-2.29,;12.39,-2.29,;13.14,-.96,;14.68,-.79,;15.29,.62,;14.38,1.86,;13.17,2.82,;14.99,3.26,;16.53,3.43,;17.13,4.85,;18.65,5.02,;19.58,3.78,;18.97,2.37,;17.44,2.19,;12.84,1.68,;12.23,.27,;9.94,-3.55,;8.45,-3.06,;7.14,-3.83,;5.81,-3.06,;4.48,-3.83,;3.16,-3.06,)|
Show InChI InChI=1S/C24H30NO2S/c1-25(17-19-7-5-4-6-8-19)11-9-18(10-12-25)13-21-14-20-15-22(26-2)23(27-3)16-24(20)28-21/h4-8,14-16,18H,9-13,17H2,1-3H3/q+1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of acetylcholinesterase


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117610
PNG
(1-Benzyl-4-[(5,6-dimethoxy-benzo[b]thiophen-2-yl)-...)
Show SMILES COc1cc2cc(sc2cc1OC)C(O)C1CC[N+](C)(Cc2ccccc2)CC1 |(3.16,-1.52,;4.48,-.75,;5.81,-1.52,;7.12,-.75,;8.45,-1.52,;9.94,-1.03,;10.85,-2.29,;9.94,-3.55,;8.45,-3.06,;7.14,-3.83,;5.81,-3.06,;4.48,-3.83,;3.16,-3.06,;12.39,-2.29,;13.16,-3.62,;13.14,-.96,;14.68,-.79,;15.29,.62,;14.38,1.86,;13.17,2.82,;14.99,3.26,;16.53,3.43,;17.44,2.19,;18.97,2.37,;19.58,3.78,;18.65,5.02,;17.13,4.85,;12.84,1.68,;12.23,.27,)|
Show InChI InChI=1S/C24H30NO3S/c1-25(16-17-7-5-4-6-8-17)11-9-18(10-12-25)24(26)23-14-19-13-20(27-2)21(28-3)15-22(19)29-23/h4-8,13-15,18,24,26H,9-12,16H2,1-3H3/q+1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117601
PNG
(1-Benzyl-4-(5,6-dimethoxy-benzo[b]thiophen-2-ylmet...)
Show SMILES COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC |(3.16,-1.52,;4.48,-.75,;5.81,-1.52,;7.12,-.75,;8.45,-1.52,;9.94,-1.03,;10.85,-2.29,;12.39,-2.29,;13.14,-.96,;14.68,-.79,;15.29,.62,;14.38,1.86,;13.17,2.82,;14.99,3.26,;16.53,3.43,;17.13,4.85,;18.65,5.02,;19.58,3.78,;18.97,2.37,;17.44,2.19,;12.84,1.68,;12.23,.27,;9.94,-3.55,;8.45,-3.06,;7.14,-3.83,;5.81,-3.06,;4.48,-3.83,;3.16,-3.06,)|
Show InChI InChI=1S/C24H28NO2S/c1-25(17-19-7-5-4-6-8-19)11-9-18(10-12-25)13-21-14-20-15-22(26-2)23(27-3)16-24(20)28-21/h4-8,13-16H,9-12,17H2,1-3H3/q+1/b18-13-
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n/an/an/an/a>3.00E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117607
PNG
(1-Benzyl-4-[2-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)
Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CC1=CC[N+](C)(Cc2ccccc2)CC1 |t:18|
Show InChI InChI=1S/C25H28NO3S/c1-26(17-19-7-5-4-6-8-19)11-9-18(10-12-26)13-21(27)25-15-20-14-22(28-2)23(29-3)16-24(20)30-25/h4-9,14-16H,10-13,17H2,1-3H3/q+1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2569-72 (2002)


BindingDB Entry DOI: 10.7270/Q28916C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50117586
PNG
(1,1-Dibenzyl-4-[(5,6-dimethoxy-1-oxo-indan-2-yl)-h...)
Show SMILES COc1cc2CC(C(O)C3CC[N+](Cc4ccccc4)(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C31H36NO4/c1-35-28-18-25-17-27(31(34)26(25)19-29(28)36-2)30(33)24-13-15-32(16-14-24,20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23/h3-12,18-19,24,27,30,33H,13-17,20-21H2,1-2H3/q+1
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n/an/an/an/a 4.35E+4n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


Bioorg Med Chem Lett 12: 2565-8 (2002)


BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair