Found 37 hits Enz. Inhib. hit(s) with all data for entry = 50035248 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50117577
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117584
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM8960
((+/-)-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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
Bioorg Med Chem Lett 12: 2565-8 (2002)
BindingDB Entry DOI: 10.7270/Q2CZ37Q4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50117574
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117583
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylmethyl)-...)Show SMILES COc1cc2CC(CC3CC[N+](C)(Cc4ccccc4)CC3)C(=O)c2cc1OC 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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50199518
((-)-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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117588
(1-Benzyl-4-[3-(2,3-dihydro-benzofuran-5-yl)-3-oxo-...)Show SMILES C[N@+]1(Cc2ccccc2)CC[C@H](CCC(=O)c2ccc3OCCc3c2)CC1 |wU:11.12,1.0,wD:1.1,(9.94,-2.22,;9.95,-.68,;11.28,-1.45,;12.62,-.68,;13.95,-1.45,;15.28,-.68,;15.28,.86,;13.94,1.63,;12.61,.86,;9.95,.86,;8.64,1.63,;7.3,.88,;6.04,1.52,;4.63,.9,;3.38,1.8,;3.55,3.34,;1.97,1.17,;1.82,-.35,;.42,-.98,;-.86,-.09,;-2.37,-.4,;-3.14,.96,;-2.09,2.12,;-.67,1.46,;.73,2.08,;7.29,-.66,;8.62,-1.45,)| 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/t19-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117578
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117579
(1-Benzyl-1-methyl-4-[3-oxo-3-(2,3,4,5-tetrahydro-b...)Show SMILES C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3OCCCCc3c2)CC1 |(13.98,-6.77,;12.89,-7.87,;14.22,-8.64,;15.56,-7.87,;15.55,-6.33,;16.88,-5.56,;18.22,-6.33,;18.22,-7.87,;16.89,-8.64,;11.56,-8.64,;10.23,-7.86,;10.24,-6.32,;8.98,-5.68,;7.57,-6.3,;6.32,-5.4,;6.49,-3.86,;4.91,-6.03,;4.76,-7.54,;3.36,-8.17,;2.08,-7.28,;.75,-8.13,;-.79,-7.68,;-1.38,-6.11,;-.53,-4.72,;1.08,-4.53,;2.27,-5.74,;3.67,-5.12,;11.58,-5.56,;12.9,-6.33,)| Show InChI InChI=1S/C26H34NO2/c1-27(20-22-7-3-2-4-8-22)16-14-21(15-17-27)10-12-25(28)23-11-13-26-24(19-23)9-5-6-18-29-26/h2-4,7-8,11,13,19,21H,5-6,9-10,12,14-18,20H2,1H3/q+1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 139 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117591
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50037157
(3-(1-Benzyl-piperidin-4-yl)-1-(2,3,4,5-tetrahydro-...)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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | <500 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117580
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | <500 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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)) | BDBM50117573
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition of human recombinant AChE. |
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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/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)) | BDBM50199518
((-)-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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/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)) | BDBM50117593
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.88E+3 | n/a | n/a | n/a | n/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)) | BDBM8960
((+/-)-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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
PubMed
| n/a | n/a | n/a | n/a | 43 | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50117576
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | n/a | n/a | 530 | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | n/a | n/a | 430 | n/a | n/a | n/a | n/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)) | BDBM50117590
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 890 | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.44E+3 | n/a | n/a | n/a | n/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)) | BDBM50117587
(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+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
| PubMed
| n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/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)) | BDBM50117586
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 4.35E+4 | n/a | n/a | n/a | n/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)) | BDBM50117583
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylmethyl)-...)Show SMILES COc1cc2CC(CC3CC[N+](C)(Cc4ccccc4)CC3)C(=O)c2cc1OC 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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/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)) | BDBM50117582
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 630 | n/a | n/a | n/a | n/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)) | BDBM50117580
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 331 | n/a | n/a | n/a | n/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)) | BDBM50037157
(3-(1-Benzyl-piperidin-4-yl)-1-(2,3,4,5-tetrahydro-...)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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.14E+3 | n/a | n/a | n/a | n/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)) | BDBM50117578
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/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)) | BDBM50117575
(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 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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/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)) | BDBM50117591
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
PubMed
| n/a | n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50117584
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 90 | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/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)) | BDBM50117573
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/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 | |
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