Found 116 hits Enz. Inhib. hit(s) with all data for entry = 50033293 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
(Bos taurus (bovine)) | BDBM50342853
(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-...)Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(Cn3ccc(cc3)=[N+]3CCCCC3)cc2)cc1 |(22.64,-11.65,;21.3,-10.89,;19.97,-11.67,;18.64,-10.91,;17.31,-11.67,;15.97,-10.91,;14.64,-11.68,;14.66,-13.22,;15.99,-13.99,;17.31,-13.21,;18.64,-13.98,;19.97,-13.21,;21.31,-13.98,;22.64,-13.2,;13.33,-14,;13.34,-15.54,;12.01,-16.32,;10.67,-15.55,;9.34,-16.33,;8,-15.57,;6.67,-16.34,;5.33,-15.58,;5.33,-14.04,;4,-13.27,;2.66,-14.05,;2.67,-15.6,;1.33,-16.37,;-0,-15.6,;-0,-14.06,;1.33,-13.29,;-1.34,-16.37,;-2.67,-15.59,;-4,-16.35,;-4.01,-17.9,;-2.67,-18.67,;-1.33,-17.91,;6.65,-13.26,;7.99,-14.02,;10.66,-14.02,;11.98,-13.24,)| Show InChI InChI=1S/C34H40N4O2/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE at 30 nM using S-acetylthiocholine as as substrate by Lineweaver-Burk plot analysis |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342853
(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-...)Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(Cn3ccc(cc3)=[N+]3CCCCC3)cc2)cc1 |(22.64,-11.65,;21.3,-10.89,;19.97,-11.67,;18.64,-10.91,;17.31,-11.67,;15.97,-10.91,;14.64,-11.68,;14.66,-13.22,;15.99,-13.99,;17.31,-13.21,;18.64,-13.98,;19.97,-13.21,;21.31,-13.98,;22.64,-13.2,;13.33,-14,;13.34,-15.54,;12.01,-16.32,;10.67,-15.55,;9.34,-16.33,;8,-15.57,;6.67,-16.34,;5.33,-15.58,;5.33,-14.04,;4,-13.27,;2.66,-14.05,;2.67,-15.6,;1.33,-16.37,;-0,-15.6,;-0,-14.06,;1.33,-13.29,;-1.34,-16.37,;-2.67,-15.59,;-4,-16.35,;-4.01,-17.9,;-2.67,-18.67,;-1.33,-17.91,;6.65,-13.26,;7.99,-14.02,;10.66,-14.02,;11.98,-13.24,)| Show InChI InChI=1S/C34H40N4O2/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
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
Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cholinesterase
(Homo sapiens (Human)) | BDBM8961
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) | PDB
MMDB
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
| PDB
Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154654
(4-hexahydro-1-pyridinyl-1-{3-[3-(4-hexahydro-1-pyr...)Show SMILES C(c1cccc(c1)-c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-4.03,.12,;-3.24,-1.22,;-4.01,-2.54,;-3.24,-3.86,;-1.7,-3.86,;-.93,-2.52,;-1.7,-1.2,;.61,-2.52,;1.36,-3.86,;2.88,-3.86,;3.66,-2.52,;2.88,-1.19,;3.66,.14,;5.19,.14,;5.96,-1.19,;7.5,-1.18,;8.24,.17,;7.48,1.49,;5.93,1.47,;9.78,.17,;10.56,-1.17,;12.08,-1.15,;12.84,.18,;12.07,1.49,;10.53,1.49,;1.36,-1.2,;-5.56,.12,;-6.91,-.61,;-8.23,.23,;-8.18,1.75,;-6.8,2.47,;-5.49,1.63,;-9.47,2.56,;-9.4,4.11,;-10.69,4.92,;-12.06,4.21,;-12.11,2.69,;-10.8,1.83,)| Show InChI InChI=1S/C34H40N4/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38/h7-16,21-26H,1-6,17-20,27-28H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50342852
(1,1'-[Biphenyl-3,3'-diylbis(methylene)]bis(quinucl...)Show SMILES C(c1cccc(c1)-c1cccc(C[N+]23CCC(CC2)CC3)c1)[N+]12CCC(CC1)CC2 Show InChI InChI=1S/C28H38N2/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30/h1-6,19-20,23-24H,7-18,21-22H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154643
(4-tetrahydro-1H-1-pyrrolyl-1-{3-[3-(4-tetrahydro-1...)Show SMILES C(c1cccc(c1)-c1cccc(Cn2ccc(cc2)=[N+]2CCCC2)c1)n1ccc(cc1)=[N+]1CCCC1 |(-4.02,.24,;-3.24,-1.11,;-4,-2.43,;-3.24,-3.77,;-1.7,-3.77,;-.93,-2.43,;-1.7,-1.11,;.62,-2.43,;1.38,-3.77,;2.93,-3.77,;3.71,-2.43,;2.93,-1.09,;3.69,.26,;5.22,.26,;6,-1.08,;7.54,-1.08,;8.31,.29,;7.53,1.61,;5.98,1.59,;9.86,.29,;10.75,-.97,;12.22,-.47,;12.2,1.07,;10.75,1.54,;1.38,-1.11,;-5.55,.21,;-6.92,-.5,;-8.22,.32,;-8.17,1.86,;-6.82,2.57,;-5.5,1.76,;-9.5,2.69,;-9.58,4.22,;-11.07,4.59,;-11.88,3.28,;-10.91,2.11,)| Show InChI InChI=1S/C32H36N4/c1-2-16-35(15-1)31-11-19-33(20-12-31)25-27-7-5-9-29(23-27)30-10-6-8-28(24-30)26-34-21-13-32(14-22-34)36-17-3-4-18-36/h5-14,19-24H,1-4,15-18,25-26H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50166206
(Bisquinolinium derivative | CHEMBL365345)Show SMILES Cc1cn(Cc2cccc(c2)-c2cccc(Cn3cc(C)c(=[NH2+])c4ccccc34)c2)c2ccccc2c1=[NH2+] Show InChI InChI=1S/C34H30N4/c1-23-19-37(31-15-5-3-13-29(31)33(23)35)21-25-9-7-11-27(17-25)28-12-8-10-26(18-28)22-38-20-24(2)34(36)30-14-4-6-16-32(30)38/h3-20,35-36H,21-22H2,1-2H3/p+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50154654
(4-hexahydro-1-pyridinyl-1-{3-[3-(4-hexahydro-1-pyr...)Show SMILES C(c1cccc(c1)-c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-4.03,.12,;-3.24,-1.22,;-4.01,-2.54,;-3.24,-3.86,;-1.7,-3.86,;-.93,-2.52,;-1.7,-1.2,;.61,-2.52,;1.36,-3.86,;2.88,-3.86,;3.66,-2.52,;2.88,-1.19,;3.66,.14,;5.19,.14,;5.96,-1.19,;7.5,-1.18,;8.24,.17,;7.48,1.49,;5.93,1.47,;9.78,.17,;10.56,-1.17,;12.08,-1.15,;12.84,.18,;12.07,1.49,;10.53,1.49,;1.36,-1.2,;-5.56,.12,;-6.91,-.61,;-8.23,.23,;-8.18,1.75,;-6.8,2.47,;-5.49,1.63,;-9.47,2.56,;-9.4,4.11,;-10.69,4.92,;-12.06,4.21,;-12.11,2.69,;-10.8,1.83,)| Show InChI InChI=1S/C34H40N4/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38/h7-16,21-26H,1-6,17-20,27-28H2/q+2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342869
(1,1'-(4,4'-methylenebis(4,1-phenylene)bis(methylen...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1 |(30.51,-26.69,;29.18,-27.46,;29.19,-29.01,;27.85,-29.78,;26.51,-29.01,;25.18,-29.78,;23.85,-29.01,;23.86,-27.47,;22.53,-26.7,;21.19,-27.47,;21.19,-29.02,;22.53,-29.78,;19.86,-26.7,;19.85,-25.16,;18.53,-24.39,;17.19,-25.15,;17.19,-26.7,;18.52,-27.47,;26.52,-27.47,;27.85,-26.7,;31.85,-27.45,;31.85,-28.99,;33.18,-29.75,;34.51,-28.98,;35.85,-29.74,;37.18,-28.96,;38.52,-29.73,;39.85,-28.96,;39.84,-27.41,;38.49,-26.65,;37.17,-27.43,;41.17,-26.64,;42.5,-27.4,;43.82,-26.63,;43.82,-25.09,;42.48,-24.32,;41.15,-25.1,;34.5,-27.43,;33.17,-26.67,)| Show InChI InChI=1S/C35H42N4/c1-3-19-38(20-4-1)34-15-23-36(24-16-34)28-32-11-7-30(8-12-32)27-31-9-13-33(14-10-31)29-37-25-17-35(18-26-37)39-21-5-2-6-22-39/h7-18,23-26H,1-6,19-22,27-29H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50342853
(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-...)Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(Cn3ccc(cc3)=[N+]3CCCCC3)cc2)cc1 |(22.64,-11.65,;21.3,-10.89,;19.97,-11.67,;18.64,-10.91,;17.31,-11.67,;15.97,-10.91,;14.64,-11.68,;14.66,-13.22,;15.99,-13.99,;17.31,-13.21,;18.64,-13.98,;19.97,-13.21,;21.31,-13.98,;22.64,-13.2,;13.33,-14,;13.34,-15.54,;12.01,-16.32,;10.67,-15.55,;9.34,-16.33,;8,-15.57,;6.67,-16.34,;5.33,-15.58,;5.33,-14.04,;4,-13.27,;2.66,-14.05,;2.67,-15.6,;1.33,-16.37,;-0,-15.6,;-0,-14.06,;1.33,-13.29,;-1.34,-16.37,;-2.67,-15.59,;-4,-16.35,;-4.01,-17.9,;-2.67,-18.67,;-1.33,-17.91,;6.65,-13.26,;7.99,-14.02,;10.66,-14.02,;11.98,-13.24,)| Show InChI InChI=1S/C34H40N4O2/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3/q+2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154640
(4-hexahydro-1-pyridinyl-1-[4-(4-hexahydro-1-pyridi...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)n1ccc(cc1)=[N+]1CCCCC1 |(4.21,-2.95,;2.68,-2.95,;1.91,-4.28,;.37,-4.28,;-.39,-2.95,;-1.93,-2.95,;-2.71,-1.62,;-2.68,-.1,;-4.01,.72,;-5.34,-.03,;-5.38,-1.57,;-4.05,-2.36,;-6.67,.76,;-6.64,2.3,;-7.95,3.1,;-9.3,2.37,;-9.33,.83,;-8.02,.02,;.37,-1.62,;1.91,-1.62,;4.98,-1.62,;3.65,-.87,;3.64,.67,;4.98,1.45,;6.31,.69,;6.31,-.85,;4.97,2.98,;6.31,3.75,;6.3,5.27,;4.98,6.06,;3.65,5.27,;3.65,3.73,)| Show InChI InChI=1S/C28H36N4/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32/h7-14,19-22H,1-6,15-18,23-24H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50154640
(4-hexahydro-1-pyridinyl-1-[4-(4-hexahydro-1-pyridi...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)n1ccc(cc1)=[N+]1CCCCC1 |(4.21,-2.95,;2.68,-2.95,;1.91,-4.28,;.37,-4.28,;-.39,-2.95,;-1.93,-2.95,;-2.71,-1.62,;-2.68,-.1,;-4.01,.72,;-5.34,-.03,;-5.38,-1.57,;-4.05,-2.36,;-6.67,.76,;-6.64,2.3,;-7.95,3.1,;-9.3,2.37,;-9.33,.83,;-8.02,.02,;.37,-1.62,;1.91,-1.62,;4.98,-1.62,;3.65,-.87,;3.64,.67,;4.98,1.45,;6.31,.69,;6.31,-.85,;4.97,2.98,;6.31,3.75,;6.3,5.27,;4.98,6.06,;3.65,5.27,;3.65,3.73,)| Show InChI InChI=1S/C28H36N4/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32/h7-14,19-22H,1-6,15-18,23-24H2/q+2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50087657
(1,2-di[4-(4-hexahydro-1-pyridinyl-1-pyridiniumylme...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1 |(8.87,-5.62,;10.2,-6.38,;11.53,-5.61,;12.86,-6.38,;14.19,-5.61,;14.19,-4.07,;15.52,-3.29,;16.85,-4.04,;16.87,-5.58,;18.21,-6.35,;19.54,-5.58,;19.51,-4.02,;18.18,-3.27,;20.87,-6.33,;22.2,-5.55,;23.53,-6.32,;23.54,-7.86,;22.2,-8.64,;20.87,-7.87,;12.86,-3.3,;11.53,-4.08,;7.54,-6.4,;6.21,-5.63,;4.88,-6.4,;4.88,-7.94,;3.53,-8.71,;2.2,-7.94,;2.22,-6.4,;.89,-5.63,;-.46,-6.4,;-.44,-7.94,;.89,-8.71,;-1.79,-5.63,;-1.79,-4.09,;-3.12,-3.32,;-4.45,-4.09,;-4.46,-5.63,;-3.12,-6.4,;6.21,-8.71,;7.54,-7.94,)| Show InChI InChI=1S/C36H44N4/c1-3-21-39(22-4-1)35-17-25-37(26-18-35)29-33-13-9-31(10-14-33)7-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-2-6-24-40/h9-20,25-28H,1-8,21-24,29-30H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342871
(1,1'-(4,4'-(propane-1,3-diyl)bis(4,1-phenylene))bi...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1 |(35.23,-49.84,;33.9,-49.07,;32.57,-49.85,;32.57,-51.4,;31.24,-52.17,;29.9,-51.4,;28.57,-52.17,;27.23,-51.4,;27.24,-49.86,;25.91,-49.09,;24.58,-49.86,;24.58,-51.4,;25.91,-52.17,;23.24,-49.09,;23.08,-47.56,;21.57,-47.24,;20.8,-48.57,;21.83,-49.72,;29.9,-49.86,;31.23,-49.08,;36.57,-49.06,;37.9,-49.83,;37.9,-51.37,;39.24,-52.13,;40.57,-51.36,;41.91,-52.12,;43.24,-51.34,;44.57,-52.11,;45.9,-51.34,;45.89,-49.79,;44.55,-49.03,;43.22,-49.81,;47.22,-49.01,;48.63,-49.62,;49.66,-48.47,;48.88,-47.14,;47.37,-47.47,;40.56,-49.81,;39.22,-49.05,)| Show InChI InChI=1S/C35H42N4/c1-2-21-38(20-1)34-16-24-36(25-17-34)28-32-12-8-30(9-13-32)6-5-7-31-10-14-33(15-11-31)29-37-26-18-35(19-27-37)39-22-3-4-23-39/h8-19,24-27H,1-7,20-23,28-29H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342869
(1,1'-(4,4'-methylenebis(4,1-phenylene)bis(methylen...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1 |(30.51,-26.69,;29.18,-27.46,;29.19,-29.01,;27.85,-29.78,;26.51,-29.01,;25.18,-29.78,;23.85,-29.01,;23.86,-27.47,;22.53,-26.7,;21.19,-27.47,;21.19,-29.02,;22.53,-29.78,;19.86,-26.7,;19.85,-25.16,;18.53,-24.39,;17.19,-25.15,;17.19,-26.7,;18.52,-27.47,;26.52,-27.47,;27.85,-26.7,;31.85,-27.45,;31.85,-28.99,;33.18,-29.75,;34.51,-28.98,;35.85,-29.74,;37.18,-28.96,;38.52,-29.73,;39.85,-28.96,;39.84,-27.41,;38.49,-26.65,;37.17,-27.43,;41.17,-26.64,;42.5,-27.4,;43.82,-26.63,;43.82,-25.09,;42.48,-24.32,;41.15,-25.1,;34.5,-27.43,;33.17,-26.67,)| Show InChI InChI=1S/C35H42N4/c1-3-19-38(20-4-1)34-15-23-36(24-16-34)28-32-11-7-30(8-12-32)27-31-9-13-33(14-10-31)29-37-25-17-35(18-26-37)39-21-5-2-6-22-39/h7-18,23-26H,1-6,19-22,27-29H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 83 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50087655
(1,2-di{4-[4-(1-azepanyl)-1-pyridiniumylmethyl]phen...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1 |(8.88,-5.63,;10.21,-6.38,;11.54,-5.61,;12.87,-6.38,;14.2,-5.61,;14.2,-4.07,;15.53,-3.29,;16.86,-4.05,;16.88,-5.59,;18.22,-6.36,;19.55,-5.58,;19.53,-4.02,;18.19,-3.28,;20.88,-6.33,;20.78,-7.88,;21.91,-8.92,;23.44,-8.67,;24.19,-7.33,;23.61,-5.91,;22.14,-5.46,;12.86,-3.3,;11.53,-4.09,;7.55,-6.4,;6.21,-5.63,;4.88,-6.4,;4.88,-7.95,;3.53,-8.72,;2.2,-7.95,;2.22,-6.4,;.89,-5.63,;-.46,-6.4,;-.44,-7.95,;.89,-8.72,;-1.79,-5.63,;-1.67,-4.09,;-2.82,-3.04,;-4.33,-3.29,;-5.11,-4.62,;-4.54,-6.05,;-3.06,-6.5,;6.21,-8.72,;7.55,-7.95,)| Show InChI InChI=1S/C38H48N4/c1-2-6-24-41(23-5-1)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42-25-7-3-4-8-26-42/h11-22,27-30H,1-10,23-26,31-32H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 86 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342852
(1,1'-[Biphenyl-3,3'-diylbis(methylene)]bis(quinucl...)Show SMILES C(c1cccc(c1)-c1cccc(C[N+]23CCC(CC2)CC3)c1)[N+]12CCC(CC1)CC2 Show InChI InChI=1S/C28H38N2/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30/h1-6,19-20,23-24H,7-18,21-22H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154660
(4-tetrahydro-1H-1-pyrrolyl-1-{4-[4-(4-tetrahydro-1...)Show SMILES C(c1ccc(cc1)-c1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)n1ccc(cc1)=[N+]1CCCC1 |(-4.9,-2.46,;-3.36,-2.46,;-2.61,-1.12,;-1.07,-1.12,;-.3,-2.46,;-1.07,-3.79,;-2.61,-3.79,;1.24,-2.46,;2.01,-1.12,;3.55,-1.12,;4.32,-2.46,;5.86,-2.46,;6.63,-1.12,;8.17,-1.12,;8.92,.2,;8.17,1.53,;6.6,1.53,;5.86,.2,;8.92,2.89,;10.45,3.03,;10.76,4.54,;9.43,5.31,;8.28,4.27,;3.55,-3.79,;2.01,-3.79,;-5.69,-1.12,;-7.04,-1.85,;-8.35,-1.03,;-8.32,.49,;-6.95,1.21,;-5.64,.4,;-9.63,1.31,;-9.72,2.82,;-11.21,3.19,;-12.02,1.88,;-11.05,.72,)| Show InChI InChI=1S/C32H36N4/c1-2-18-35(17-1)31-13-21-33(22-14-31)25-27-5-9-29(10-6-27)30-11-7-28(8-12-30)26-34-23-15-32(16-24-34)36-19-3-4-20-36/h5-16,21-24H,1-4,17-20,25-26H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342866
(1,1'-[Biphenyl-4,4'-diylbis(methylene)]bis[4-(6,7-...)Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(cc2)-c2ccc(Cn3ccc(cc3)=[N+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1 |(39.17,-5.24,;40.51,-4.47,;41.84,-5.25,;43.18,-4.48,;44.5,-5.26,;45.83,-4.48,;47.16,-5.25,;47.16,-6.79,;45.83,-7.57,;44.49,-6.79,;43.17,-7.55,;41.84,-6.79,;40.51,-7.56,;39.17,-6.79,;48.5,-7.56,;49.83,-6.79,;51.17,-7.57,;51.16,-9.11,;52.49,-9.88,;53.82,-9.11,;53.83,-7.56,;55.16,-6.79,;56.49,-7.56,;56.5,-9.11,;55.16,-9.88,;57.82,-6.78,;59.16,-7.55,;60.49,-6.78,;60.48,-5.24,;61.81,-4.46,;63.15,-5.22,;63.15,-6.76,;64.49,-7.53,;65.82,-6.75,;65.81,-5.2,;64.47,-4.44,;67.16,-7.51,;67.16,-9.05,;68.5,-9.81,;69.82,-9.04,;71.15,-9.81,;72.49,-9.04,;73.82,-9.8,;75.16,-9.03,;72.48,-7.49,;73.81,-6.71,;75.15,-7.48,;71.15,-6.73,;69.82,-7.5,;68.48,-6.73,;59.13,-4.47,;57.81,-5.25,;49.83,-9.88,;48.5,-9.11,)| Show InChI InChI=1S/C46H48N4O4/c1-51-43-25-37-13-23-49(31-39(37)27-45(43)53-3)41-15-19-47(20-16-41)29-33-5-9-35(10-6-33)36-11-7-34(8-12-36)30-48-21-17-42(18-22-48)50-24-14-38-26-44(52-2)46(54-4)28-40(38)32-50/h5-12,15-22,25-28H,13-14,23-24,29-32H2,1-4H3/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342878
(1,1'-(4,4'-(ethane-1,2-diyl)bis(4,1-phenylene))bis...)Show SMILES OC1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2 Show InChI InChI=1S/C30H42N2O2.2BrH/c33-29-21-31(15-11-27(29)12-16-31)19-25-7-3-23(4-8-25)1-2-24-5-9-26(10-6-24)20-32-17-13-28(14-18-32)30(34)22-32;;/h3-10,27-30,33-34H,1-2,11-22H2;2*1H/q+2;;/p-2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342876
(1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...)Show SMILES C(CCc1ccc(Cn2ccc(cc2)=[NH+]C2CCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[NH+]C2CCCCC2)cc1 |(2.29,-14.56,;3.62,-13.79,;4.95,-14.55,;6.27,-13.77,;7.6,-14.53,;8.92,-13.75,;8.91,-12.22,;10.24,-11.44,;11.58,-12.19,;11.59,-13.73,;12.93,-14.49,;14.26,-13.7,;14.24,-12.16,;12.9,-11.41,;15.59,-14.46,;16.92,-13.67,;18.25,-14.43,;19.58,-13.65,;19.57,-12.11,;18.22,-11.36,;16.89,-12.14,;7.57,-11.47,;6.25,-12.25,;.95,-13.8,;-.38,-14.57,;-.37,-16.12,;-1.71,-16.9,;-3.04,-16.12,;-4.38,-16.9,;-5.71,-16.12,;-5.7,-14.58,;-7.03,-13.82,;-8.36,-14.58,;-8.36,-16.13,;-7.03,-16.9,;-9.7,-13.82,;-9.7,-12.27,;-8.37,-11.5,;-8.36,-9.97,;-9.7,-9.19,;-11.03,-9.96,;-11.04,-11.5,;-3.04,-14.58,;-1.71,-13.81,)| Show InChI InChI=1S/C40H50N4/c1-3-11-37(12-4-1)41-39-23-27-43(28-24-39)31-35-19-15-33(16-20-35)9-7-8-10-34-17-21-36(22-18-34)32-44-29-25-40(26-30-44)42-38-13-5-2-6-14-38/h15-30,37-38H,1-14,31-32H2/p+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342875
(1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...)Show SMILES C(CCc1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1 |(34.84,-6.91,;36.16,-6.14,;37.5,-6.9,;38.82,-6.12,;40.16,-6.88,;41.48,-6.1,;41.47,-4.57,;42.79,-3.78,;44.14,-4.54,;44.15,-6.08,;45.49,-6.83,;46.81,-6.05,;46.79,-4.51,;45.45,-3.75,;48.16,-6.81,;48.34,-8.33,;49.85,-8.63,;50.61,-7.29,;49.56,-6.16,;40.12,-3.81,;38.8,-4.59,;33.5,-6.15,;32.17,-6.92,;32.17,-8.47,;30.83,-9.24,;29.49,-8.47,;28.16,-9.24,;26.82,-8.47,;26.83,-6.93,;25.5,-6.16,;24.17,-6.92,;24.17,-8.47,;25.5,-9.24,;22.83,-6.16,;22.67,-4.62,;21.16,-4.3,;20.39,-5.63,;21.42,-6.78,;29.5,-6.92,;30.83,-6.16,)| Show InChI InChI=1S/C36H44N4/c1(7-31-9-13-33(14-10-31)29-37-25-17-35(18-26-37)39-21-3-4-22-39)2-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-6-24-40/h9-20,25-28H,1-8,21-24,29-30H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM8961
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) | 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
| PDB
Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154649
(4-hexahydro-1-pyridinyl-1-[2-(4-hexahydro-1-pyridi...)Show SMILES C(c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-2.65,-3.58,;-1.33,-4.34,;-1.33,-5.89,;,-6.65,;1.34,-5.89,;1.34,-4.32,;2.68,-3.55,;2.66,-2.01,;3.97,-1.24,;3.97,.3,;2.66,1.05,;1.31,.27,;1.34,-1.27,;2.64,2.58,;3.97,3.35,;3.97,4.89,;2.66,5.64,;1.34,4.89,;1.34,3.33,;,-3.55,;-2.65,-2.01,;-1.31,-1.24,;-1.33,.3,;-2.65,1.07,;-3.99,.3,;-3.99,-1.24,;-2.66,2.61,;-1.33,3.36,;-1.35,4.89,;-2.66,5.65,;-4.01,4.89,;-4.01,3.35,)| Show InChI InChI=1S/C28H36N4/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32/h7-13,18-22H,1-6,14-17,23-24H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342860
(1,1'-[1,4-Phenylenebis(methylene)]bis[4-(3,4-dihyd...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCc3ccccc3C2)cc1)n1ccc(cc1)=[N+]1CCc2ccccc2C1 |(20.19,-23.01,;21.52,-22.24,;21.52,-20.69,;22.85,-19.92,;24.19,-20.69,;25.52,-19.91,;26.86,-20.68,;26.86,-22.21,;28.2,-22.98,;29.53,-22.2,;29.52,-20.65,;28.18,-19.89,;30.87,-22.97,;30.87,-24.51,;32.2,-25.27,;33.53,-24.5,;34.86,-25.26,;36.19,-24.49,;36.19,-22.95,;34.86,-22.19,;33.53,-22.96,;32.19,-22.19,;24.19,-22.24,;22.86,-23.01,;18.85,-22.24,;18.86,-20.69,;17.53,-19.92,;16.19,-20.69,;16.19,-22.24,;17.53,-23.01,;14.86,-19.92,;14.85,-18.38,;13.52,-17.61,;12.19,-18.38,;10.87,-17.61,;9.53,-18.37,;9.53,-19.92,;10.86,-20.68,;12.18,-19.92,;13.52,-20.7,)| Show InChI InChI=1S/C36H36N4/c1-3-7-33-27-39(23-13-31(33)5-1)35-15-19-37(20-16-35)25-29-9-11-30(12-10-29)26-38-21-17-36(18-22-38)40-24-14-32-6-2-4-8-34(32)28-40/h1-12,15-22H,13-14,23-28H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 126 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50087657
(1,2-di[4-(4-hexahydro-1-pyridinyl-1-pyridiniumylme...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1 |(8.87,-5.62,;10.2,-6.38,;11.53,-5.61,;12.86,-6.38,;14.19,-5.61,;14.19,-4.07,;15.52,-3.29,;16.85,-4.04,;16.87,-5.58,;18.21,-6.35,;19.54,-5.58,;19.51,-4.02,;18.18,-3.27,;20.87,-6.33,;22.2,-5.55,;23.53,-6.32,;23.54,-7.86,;22.2,-8.64,;20.87,-7.87,;12.86,-3.3,;11.53,-4.08,;7.54,-6.4,;6.21,-5.63,;4.88,-6.4,;4.88,-7.94,;3.53,-8.71,;2.2,-7.94,;2.22,-6.4,;.89,-5.63,;-.46,-6.4,;-.44,-7.94,;.89,-8.71,;-1.79,-5.63,;-1.79,-4.09,;-3.12,-3.32,;-4.45,-4.09,;-4.46,-5.63,;-3.12,-6.4,;6.21,-8.71,;7.54,-7.94,)| Show InChI InChI=1S/C36H44N4/c1-3-21-39(22-4-1)35-17-25-37(26-18-35)29-33-13-9-31(10-14-33)7-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-2-6-24-40/h9-20,25-28H,1-8,21-24,29-30H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342862
(1,1'-[Biphenyl-3,3'-diylbis(methylene)]bis(4-cyclo...)Show SMILES C(c1cccc(c1)-c1cccc(C[n+]2ccc(cc2)C2CCCCC2)c1)[n+]1ccc(cc1)C1CCCCC1 Show InChI InChI=1S/C36H42N2/c1-3-11-31(12-4-1)33-17-21-37(22-18-33)27-29-9-7-15-35(25-29)36-16-8-10-30(26-36)28-38-23-19-34(20-24-38)32-13-5-2-6-14-32/h7-10,15-26,31-32H,1-6,11-14,27-28H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 134 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342879
((E)-1,1'-[4,4'-(Ethene-1,2-diyl)bis(1,4-phenylene)...)Show SMILES OC1C[N+]2(Cc3ccc(\C=C\c4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2 Show InChI InChI=1S/C30H40N2O2.2BrH/c33-29-21-31(15-11-27(29)12-16-31)19-25-7-3-23(4-8-25)1-2-24-5-9-26(10-6-24)20-32-17-13-28(14-18-32)30(34)22-32;;/h1-10,27-30,33-34H,11-22H2;2*1H/q+2;;/p-2/b2-1+;; | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 141 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342872
(1,1'-(4,4'-(propane-1,3-diyl)bis(4,1-phenylene))bi...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1 |(3.59,1.34,;2.25,2.1,;.92,1.33,;.92,-.22,;-.41,-.99,;-1.75,-.22,;-3.08,-.99,;-4.41,-.22,;-4.4,1.32,;-5.74,2.09,;-7.07,1.32,;-7.07,-.23,;-5.74,-.99,;-8.41,2.09,;-8.41,3.64,;-9.74,4.41,;-11.07,3.64,;-11.08,2.1,;-9.74,1.33,;-1.74,1.32,;-.42,2.09,;4.92,2.11,;6.25,1.35,;6.25,-.19,;7.59,-.95,;8.92,-.18,;10.26,-.94,;11.59,-.16,;12.92,-.93,;14.25,-.16,;14.25,1.38,;12.9,2.15,;11.58,1.37,;15.57,2.16,;16.91,1.39,;18.24,2.17,;18.23,3.71,;16.9,4.47,;15.56,3.7,;8.91,1.37,;7.57,2.13,)| Show InChI InChI=1S/C37H46N4/c1-3-22-40(23-4-1)36-18-26-38(27-19-36)30-34-14-10-32(11-15-34)8-7-9-33-12-16-35(17-13-33)31-39-28-20-37(21-29-39)41-24-5-2-6-25-41/h10-21,26-29H,1-9,22-25,30-31H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 149 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154642
(4-hexahydro-1-pyridinyl-1-{4-[4-(4-hexahydro-1-pyr...)Show SMILES C(c1ccc(cc1)-c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)n1ccc(cc1)=[N+]1CCCCC1 |(-4.88,-2.66,;-3.33,-2.66,;-2.58,-1.33,;-1.03,-1.33,;-.26,-2.66,;-1.03,-3.99,;-2.58,-3.99,;1.28,-2.66,;2.05,-1.33,;3.58,-1.32,;4.37,-2.66,;5.91,-2.66,;6.68,-1.33,;8.21,-1.33,;8.99,,;8.21,1.34,;6.65,1.34,;5.91,,;8.98,2.68,;10.51,2.68,;11.28,4.01,;10.51,5.34,;8.98,5.34,;8.21,4.01,;3.58,-3.99,;2.05,-3.99,;-5.66,-1.33,;-7.02,-2.05,;-8.34,-1.23,;-8.29,.29,;-6.93,1.02,;-5.61,.21,;-9.59,1.1,;-9.55,2.65,;-10.86,3.47,;-12.19,2.75,;-12.26,1.2,;-10.95,.38,)| Show InChI InChI=1S/C34H40N4/c1-3-19-37(20-4-1)33-15-23-35(24-16-33)27-29-7-11-31(12-8-29)32-13-9-30(10-14-32)28-36-25-17-34(18-26-36)38-21-5-2-6-22-38/h7-18,23-26H,1-6,19-22,27-28H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154645
(4-tetrahydro-1H-1-pyrrolyl-1-[3-(4-tetrahydro-1H-1...)Show SMILES C(c1cccc(Cn2ccc(cc2)=[N+]2CCCC2)c1)n1ccc(cc1)=[N+]1CCCC1 |(-2.65,-3.2,;-1.32,-3.97,;-1.32,-5.51,;.01,-6.28,;1.34,-5.51,;1.34,-3.97,;2.68,-3.2,;2.67,-1.66,;4,-.89,;4,.65,;2.64,1.42,;1.33,.65,;1.33,-.91,;2.64,2.96,;3.88,3.87,;3.41,5.31,;1.87,5.31,;1.38,3.85,;.01,-3.2,;-2.65,-1.66,;-1.31,-.89,;-1.32,.65,;-2.66,1.42,;-4.01,.65,;-4.01,-.89,;-2.66,2.96,;-3.91,3.87,;-3.45,5.32,;-1.91,5.34,;-1.42,3.87,)| Show InChI InChI=1S/C26H32N4/c1-2-13-29(12-1)25-8-16-27(17-9-25)21-23-6-5-7-24(20-23)22-28-18-10-26(11-19-28)30-14-3-4-15-30/h5-11,16-20H,1-4,12-15,21-22H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 162 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342872
(1,1'-(4,4'-(propane-1,3-diyl)bis(4,1-phenylene))bi...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1 |(3.59,1.34,;2.25,2.1,;.92,1.33,;.92,-.22,;-.41,-.99,;-1.75,-.22,;-3.08,-.99,;-4.41,-.22,;-4.4,1.32,;-5.74,2.09,;-7.07,1.32,;-7.07,-.23,;-5.74,-.99,;-8.41,2.09,;-8.41,3.64,;-9.74,4.41,;-11.07,3.64,;-11.08,2.1,;-9.74,1.33,;-1.74,1.32,;-.42,2.09,;4.92,2.11,;6.25,1.35,;6.25,-.19,;7.59,-.95,;8.92,-.18,;10.26,-.94,;11.59,-.16,;12.92,-.93,;14.25,-.16,;14.25,1.38,;12.9,2.15,;11.58,1.37,;15.57,2.16,;16.91,1.39,;18.24,2.17,;18.23,3.71,;16.9,4.47,;15.56,3.7,;8.91,1.37,;7.57,2.13,)| Show InChI InChI=1S/C37H46N4/c1-3-22-40(23-4-1)36-18-26-38(27-19-36)30-34-14-10-32(11-15-34)8-7-9-33-12-16-35(17-13-33)31-39-28-20-37(21-29-39)41-24-5-2-6-25-41/h10-21,26-29H,1-9,22-25,30-31H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 163 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342873
(1,1'-(4,4'-(propane-1,3-diyl)bis(4,1-phenylene))bi...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1 |(35.81,.47,;34.47,1.24,;33.14,.46,;33.14,-1.09,;31.8,-1.86,;30.48,-1.09,;29.14,-1.86,;27.8,-1.09,;27.81,.45,;26.48,1.22,;25.14,.46,;25.15,-1.09,;26.48,-1.86,;23.81,1.22,;22.52,.36,;21.06,.85,;20.51,2.36,;21.28,3.62,;22.78,3.81,;23.91,2.81,;30.48,.46,;31.8,1.22,;37.14,1.25,;38.48,.48,;38.48,-1.06,;39.82,-1.82,;41.14,-1.04,;42.48,-1.81,;43.81,-1.03,;45.15,-1.8,;46.48,-1.02,;46.48,.52,;45.13,1.28,;43.8,.5,;47.81,1.29,;47.69,2.84,;48.83,3.86,;50.42,3.6,;51.13,2.3,;50.56,.9,;49.13,.42,;41.13,.5,;39.8,1.26,)| Show InChI InChI=1S/C39H50N4/c1-2-6-25-42(24-5-1)38-20-28-40(29-21-38)32-36-16-12-34(13-17-36)10-9-11-35-14-18-37(19-15-35)33-41-30-22-39(23-31-41)43-26-7-3-4-8-27-43/h12-23,28-31H,1-11,24-27,32-33H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 163 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50154654
(4-hexahydro-1-pyridinyl-1-{3-[3-(4-hexahydro-1-pyr...)Show SMILES C(c1cccc(c1)-c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-4.03,.12,;-3.24,-1.22,;-4.01,-2.54,;-3.24,-3.86,;-1.7,-3.86,;-.93,-2.52,;-1.7,-1.2,;.61,-2.52,;1.36,-3.86,;2.88,-3.86,;3.66,-2.52,;2.88,-1.19,;3.66,.14,;5.19,.14,;5.96,-1.19,;7.5,-1.18,;8.24,.17,;7.48,1.49,;5.93,1.47,;9.78,.17,;10.56,-1.17,;12.08,-1.15,;12.84,.18,;12.07,1.49,;10.53,1.49,;1.36,-1.2,;-5.56,.12,;-6.91,-.61,;-8.23,.23,;-8.18,1.75,;-6.8,2.47,;-5.49,1.63,;-9.47,2.56,;-9.4,4.11,;-10.69,4.92,;-12.06,4.21,;-12.11,2.69,;-10.8,1.83,)| Show InChI InChI=1S/C34H40N4/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38/h7-16,21-26H,1-6,17-20,27-28H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 179 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342868
(1,1'-(4,4'-methylenebis(4,1-phenylene)bis(methylen...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1 |(1.95,-26.7,;.62,-27.48,;.62,-29.03,;-.72,-29.8,;-2.05,-29.03,;-3.38,-29.8,;-4.72,-29.03,;-4.71,-27.49,;-6.04,-26.72,;-7.38,-27.49,;-7.37,-29.04,;-6.04,-29.8,;-8.71,-26.72,;-8.87,-25.18,;-10.38,-24.86,;-11.15,-26.19,;-10.12,-27.34,;-2.05,-27.49,;-.72,-26.72,;3.28,-27.47,;3.28,-29.01,;4.62,-29.77,;5.95,-29,;7.29,-29.76,;8.62,-28.98,;9.95,-29.75,;11.28,-28.97,;11.28,-27.43,;9.93,-26.67,;8.6,-27.45,;12.6,-26.65,;14.01,-27.26,;15.04,-26.11,;14.26,-24.78,;12.75,-25.11,;5.94,-27.45,;4.6,-26.69,)| Show InChI InChI=1S/C33H38N4/c1-2-18-36(17-1)32-13-21-34(22-14-32)26-30-9-5-28(6-10-30)25-29-7-11-31(12-8-29)27-35-23-15-33(16-24-35)37-19-3-4-20-37/h5-16,21-24H,1-4,17-20,25-27H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 183 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342857
(1,1'-[1,3-Phenylenebis(methylene)]bis[4-(3,4-dihyd...)Show SMILES C(c1cccc(Cn2ccc(cc2)=[N+]2CCc3ccccc3C2)c1)n1ccc(cc1)=[N+]1CCc2ccccc2C1 |(7.52,-12.55,;8.85,-11.79,;8.85,-10.24,;10.18,-9.47,;11.52,-10.23,;11.52,-11.79,;12.86,-12.55,;14.19,-11.78,;15.52,-12.55,;16.85,-11.78,;16.85,-10.24,;15.51,-9.47,;14.18,-10.25,;18.18,-9.46,;18.18,-7.93,;19.51,-7.16,;20.85,-7.93,;22.18,-7.16,;23.52,-7.93,;23.51,-9.48,;22.18,-10.24,;20.85,-9.48,;19.51,-10.24,;10.19,-12.56,;6.19,-11.78,;6.2,-10.24,;4.86,-9.47,;3.53,-10.24,;3.53,-11.79,;4.86,-12.55,;2.19,-9.48,;2.19,-7.94,;.86,-7.17,;-.47,-7.94,;-1.81,-7.17,;-3.14,-7.94,;-3.14,-9.49,;-1.81,-10.26,;-.48,-9.49,;.86,-10.25,)| Show InChI InChI=1S/C36H36N4/c1-3-10-33-27-39(22-12-31(33)8-1)35-14-18-37(19-15-35)25-29-6-5-7-30(24-29)26-38-20-16-36(17-21-38)40-23-13-32-9-2-4-11-34(32)28-40/h1-11,14-21,24H,12-13,22-23,25-28H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342873
(1,1'-(4,4'-(propane-1,3-diyl)bis(4,1-phenylene))bi...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1 |(35.81,.47,;34.47,1.24,;33.14,.46,;33.14,-1.09,;31.8,-1.86,;30.48,-1.09,;29.14,-1.86,;27.8,-1.09,;27.81,.45,;26.48,1.22,;25.14,.46,;25.15,-1.09,;26.48,-1.86,;23.81,1.22,;22.52,.36,;21.06,.85,;20.51,2.36,;21.28,3.62,;22.78,3.81,;23.91,2.81,;30.48,.46,;31.8,1.22,;37.14,1.25,;38.48,.48,;38.48,-1.06,;39.82,-1.82,;41.14,-1.04,;42.48,-1.81,;43.81,-1.03,;45.15,-1.8,;46.48,-1.02,;46.48,.52,;45.13,1.28,;43.8,.5,;47.81,1.29,;47.69,2.84,;48.83,3.86,;50.42,3.6,;51.13,2.3,;50.56,.9,;49.13,.42,;41.13,.5,;39.8,1.26,)| Show InChI InChI=1S/C39H50N4/c1-2-6-25-42(24-5-1)38-20-28-40(29-21-38)32-36-16-12-34(13-17-36)10-9-11-35-14-18-37(19-15-35)33-41-30-22-39(23-31-41)43-26-7-3-4-8-27-43/h12-23,28-31H,1-11,24-27,32-33H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 202 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342876
(1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...)Show SMILES C(CCc1ccc(Cn2ccc(cc2)=[NH+]C2CCCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[NH+]C2CCCCC2)cc1 |(2.29,-14.56,;3.62,-13.79,;4.95,-14.55,;6.27,-13.77,;7.6,-14.53,;8.92,-13.75,;8.91,-12.22,;10.24,-11.44,;11.58,-12.19,;11.59,-13.73,;12.93,-14.49,;14.26,-13.7,;14.24,-12.16,;12.9,-11.41,;15.59,-14.46,;16.92,-13.67,;18.25,-14.43,;19.58,-13.65,;19.57,-12.11,;18.22,-11.36,;16.89,-12.14,;7.57,-11.47,;6.25,-12.25,;.95,-13.8,;-.38,-14.57,;-.37,-16.12,;-1.71,-16.9,;-3.04,-16.12,;-4.38,-16.9,;-5.71,-16.12,;-5.7,-14.58,;-7.03,-13.82,;-8.36,-14.58,;-8.36,-16.13,;-7.03,-16.9,;-9.7,-13.82,;-9.7,-12.27,;-8.37,-11.5,;-8.36,-9.97,;-9.7,-9.19,;-11.03,-9.96,;-11.04,-11.5,;-3.04,-14.58,;-1.71,-13.81,)| Show InChI InChI=1S/C40H50N4/c1-3-11-37(12-4-1)41-39-23-27-43(28-24-39)31-35-19-15-33(16-20-35)9-7-8-10-34-17-21-36(22-18-34)32-44-29-25-40(26-30-44)42-38-13-5-2-6-14-38/h15-30,37-38H,1-14,31-32H2/p+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 206 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342877
((E)-1,1'-[4,4'-(Ethene-1,2-diyl)bis(1,4-phenylene)...)Show SMILES C(c1ccc(\C=C\c2ccc(Cn3ccc(cc3)=[N+]3CCCCC3)cc2)cc1)n1ccc(cc1)=[N+]1CCCCC1 |(42.03,-10.59,;40.7,-11.37,;40.7,-12.91,;39.37,-13.68,;38.04,-12.91,;36.71,-13.68,;35.38,-12.92,;34.05,-13.69,;32.71,-12.93,;31.38,-13.7,;31.38,-15.24,;30.04,-16.02,;28.71,-15.24,;28.72,-13.7,;27.39,-12.94,;26.05,-13.7,;26.05,-15.25,;27.39,-16.01,;24.72,-12.94,;24.73,-11.4,;23.4,-10.62,;22.06,-11.39,;22.06,-12.93,;23.4,-13.71,;32.71,-16.02,;34.05,-15.24,;38.03,-11.38,;39.35,-10.6,;43.37,-11.36,;43.37,-12.89,;44.7,-13.65,;46.04,-12.88,;46.02,-11.33,;44.69,-10.57,;47.37,-13.63,;47.37,-15.17,;48.7,-15.94,;50.04,-15.16,;50.03,-13.62,;48.69,-12.85,)| Show InChI InChI=1S/C36H42N4/c1-3-21-39(22-4-1)35-17-25-37(26-18-35)29-33-13-9-31(10-14-33)7-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-2-6-24-40/h7-20,25-28H,1-6,21-24,29-30H2/q+2/b8-7+ | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 247 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342874
(1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...)Show SMILES C[N+](C)=c1ccn(Cc2ccc(CCCCc3ccc(Cn4ccc(cc4)=[N+](C)C)cc3)cc2)cc1 |(16.16,-7.42,;16.14,-5.88,;17.47,-5.1,;14.79,-5.13,;13.47,-5.91,;12.13,-5.16,;12.12,-3.62,;10.78,-2.86,;9.45,-3.65,;9.46,-5.18,;8.14,-5.95,;6.81,-5.2,;5.48,-5.98,;4.15,-5.21,;2.82,-5.99,;1.48,-5.22,;.15,-6,;.15,-7.55,;-1.19,-8.32,;-2.52,-7.55,;-3.86,-8.32,;-5.19,-7.55,;-5.18,-6,;-6.52,-5.24,;-7.85,-6,;-7.84,-7.55,;-6.52,-8.32,;-9.18,-5.24,;-9.18,-3.7,;-10.52,-6,;-2.52,-6,;-1.19,-5.23,;6.79,-3.67,;8.1,-2.89,;13.43,-2.83,;14.77,-3.58,)| Show InChI InChI=1S/C32H40N4/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4/h9-24H,5-8,25-26H2,1-4H3/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 252 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50087655
(1,2-di{4-[4-(1-azepanyl)-1-pyridiniumylmethyl]phen...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCCCC2)cc1 |(8.88,-5.63,;10.21,-6.38,;11.54,-5.61,;12.87,-6.38,;14.2,-5.61,;14.2,-4.07,;15.53,-3.29,;16.86,-4.05,;16.88,-5.59,;18.22,-6.36,;19.55,-5.58,;19.53,-4.02,;18.19,-3.28,;20.88,-6.33,;20.78,-7.88,;21.91,-8.92,;23.44,-8.67,;24.19,-7.33,;23.61,-5.91,;22.14,-5.46,;12.86,-3.3,;11.53,-4.09,;7.55,-6.4,;6.21,-5.63,;4.88,-6.4,;4.88,-7.95,;3.53,-8.72,;2.2,-7.95,;2.22,-6.4,;.89,-5.63,;-.46,-6.4,;-.44,-7.95,;.89,-8.72,;-1.79,-5.63,;-1.67,-4.09,;-2.82,-3.04,;-4.33,-3.29,;-5.11,-4.62,;-4.54,-6.05,;-3.06,-6.5,;6.21,-8.72,;7.55,-7.95,)| Show InChI InChI=1S/C38H48N4/c1-2-6-24-41(23-5-1)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42-25-7-3-4-8-26-42/h11-22,27-30H,1-10,23-26,31-32H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 274 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50342857
(1,1'-[1,3-Phenylenebis(methylene)]bis[4-(3,4-dihyd...)Show SMILES C(c1cccc(Cn2ccc(cc2)=[N+]2CCc3ccccc3C2)c1)n1ccc(cc1)=[N+]1CCc2ccccc2C1 |(7.52,-12.55,;8.85,-11.79,;8.85,-10.24,;10.18,-9.47,;11.52,-10.23,;11.52,-11.79,;12.86,-12.55,;14.19,-11.78,;15.52,-12.55,;16.85,-11.78,;16.85,-10.24,;15.51,-9.47,;14.18,-10.25,;18.18,-9.46,;18.18,-7.93,;19.51,-7.16,;20.85,-7.93,;22.18,-7.16,;23.52,-7.93,;23.51,-9.48,;22.18,-10.24,;20.85,-9.48,;19.51,-10.24,;10.19,-12.56,;6.19,-11.78,;6.2,-10.24,;4.86,-9.47,;3.53,-10.24,;3.53,-11.79,;4.86,-12.55,;2.19,-9.48,;2.19,-7.94,;.86,-7.17,;-.47,-7.94,;-1.81,-7.17,;-3.14,-7.94,;-3.14,-9.49,;-1.81,-10.26,;-.48,-9.49,;.86,-10.25,)| Show InChI InChI=1S/C36H36N4/c1-3-10-33-27-39(22-12-31(33)8-1)35-14-18-37(19-15-35)25-29-6-5-7-30(24-29)26-38-20-16-36(17-21-38)40-23-13-32-9-2-4-11-34(32)28-40/h1-11,14-21,24H,12-13,22-23,25-28H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 281 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342871
(1,1'-(4,4'-(propane-1,3-diyl)bis(4,1-phenylene))bi...)Show SMILES C(Cc1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)Cc1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1 |(35.23,-49.84,;33.9,-49.07,;32.57,-49.85,;32.57,-51.4,;31.24,-52.17,;29.9,-51.4,;28.57,-52.17,;27.23,-51.4,;27.24,-49.86,;25.91,-49.09,;24.58,-49.86,;24.58,-51.4,;25.91,-52.17,;23.24,-49.09,;23.08,-47.56,;21.57,-47.24,;20.8,-48.57,;21.83,-49.72,;29.9,-49.86,;31.23,-49.08,;36.57,-49.06,;37.9,-49.83,;37.9,-51.37,;39.24,-52.13,;40.57,-51.36,;41.91,-52.12,;43.24,-51.34,;44.57,-52.11,;45.9,-51.34,;45.89,-49.79,;44.55,-49.03,;43.22,-49.81,;47.22,-49.01,;48.63,-49.62,;49.66,-48.47,;48.88,-47.14,;47.37,-47.47,;40.56,-49.81,;39.22,-49.05,)| Show InChI InChI=1S/C35H42N4/c1-2-21-38(20-1)34-16-24-36(25-17-34)28-32-12-8-30(9-13-32)6-5-7-31-10-14-33(15-11-31)29-37-26-18-35(19-27-37)39-22-3-4-23-39/h8-19,24-27H,1-7,20-23,28-29H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 292 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50131885
(4,8-diaza-3 (1,4) , 9 (4,1)-dipyridina-1 (1,4), 6 ...)Show SMILES C1N[c+]2ccn(Cc3ccc(Cn4cc[c+](NCc5cccc1c5)cc4)cc3)cc2 Show InChI InChI=1S/C26H26N4/c1-2-23-16-24(3-1)18-28-26-10-14-30(15-11-26)20-22-6-4-21(5-7-22)19-29-12-8-25(9-13-29)27-17-23/h1-16,27-28H,17-20H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of ChoK in HT29 cells using [methyl-14C]choline chloride as substrate after 14 hrs by radiography |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342865
(1,1'-[Biphenyl-4,4'-diylbis(methylene)]bis[4-(3,4-...)Show SMILES C(c1ccc(cc1)-c1ccc(Cn2ccc(cc2)=[N+]2CCc3ccccc3C2)cc1)n1ccc(cc1)=[N+]1CCc2ccccc2C1 |(26.15,-2.01,;24.82,-2.79,;24.82,-4.33,;23.49,-5.1,;22.16,-4.33,;22.15,-2.8,;23.47,-2.02,;20.83,-5.11,;19.49,-4.34,;18.16,-5.11,;18.16,-6.66,;16.83,-7.43,;15.49,-6.66,;15.5,-5.12,;14.17,-4.34,;12.83,-5.11,;12.84,-6.66,;14.17,-7.43,;11.5,-4.34,;11.49,-2.8,;10.17,-2.03,;8.83,-2.81,;7.51,-2.03,;6.18,-2.8,;6.18,-4.34,;7.5,-5.1,;8.82,-4.34,;10.16,-5.12,;19.5,-7.43,;20.83,-6.66,;27.49,-2.77,;27.49,-4.31,;28.83,-5.08,;30.16,-4.3,;30.15,-2.75,;28.81,-1.99,;31.5,-5.06,;31.5,-6.6,;32.84,-7.36,;34.16,-6.59,;35.5,-7.36,;36.83,-6.59,;36.82,-5.04,;35.49,-4.28,;34.16,-5.05,;32.82,-4.28,)| Show InChI InChI=1S/C42H40N4/c1-3-7-39-31-45(27-17-35(39)5-1)41-19-23-43(24-20-41)29-33-9-13-37(14-10-33)38-15-11-34(12-16-38)30-44-25-21-42(22-26-44)46-28-18-36-6-2-4-8-40(36)32-46/h1-16,19-26H,17-18,27-32H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 318 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50342860
(1,1'-[1,4-Phenylenebis(methylene)]bis[4-(3,4-dihyd...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCc3ccccc3C2)cc1)n1ccc(cc1)=[N+]1CCc2ccccc2C1 |(20.19,-23.01,;21.52,-22.24,;21.52,-20.69,;22.85,-19.92,;24.19,-20.69,;25.52,-19.91,;26.86,-20.68,;26.86,-22.21,;28.2,-22.98,;29.53,-22.2,;29.52,-20.65,;28.18,-19.89,;30.87,-22.97,;30.87,-24.51,;32.2,-25.27,;33.53,-24.5,;34.86,-25.26,;36.19,-24.49,;36.19,-22.95,;34.86,-22.19,;33.53,-22.96,;32.19,-22.19,;24.19,-22.24,;22.86,-23.01,;18.85,-22.24,;18.86,-20.69,;17.53,-19.92,;16.19,-20.69,;16.19,-22.24,;17.53,-23.01,;14.86,-19.92,;14.85,-18.38,;13.52,-17.61,;12.19,-18.38,;10.87,-17.61,;9.53,-18.37,;9.53,-19.92,;10.86,-20.68,;12.18,-19.92,;13.52,-20.7,)| Show InChI InChI=1S/C36H36N4/c1-3-7-33-27-39(23-13-31(33)5-1)35-15-19-37(20-16-35)25-29-9-11-30(12-10-29)26-38-21-17-36(18-22-38)40-24-14-32-6-2-4-8-34(32)28-40/h1-12,15-22H,13-14,23-28H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 327 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50154654
(4-hexahydro-1-pyridinyl-1-{3-[3-(4-hexahydro-1-pyr...)Show SMILES C(c1cccc(c1)-c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-4.03,.12,;-3.24,-1.22,;-4.01,-2.54,;-3.24,-3.86,;-1.7,-3.86,;-.93,-2.52,;-1.7,-1.2,;.61,-2.52,;1.36,-3.86,;2.88,-3.86,;3.66,-2.52,;2.88,-1.19,;3.66,.14,;5.19,.14,;5.96,-1.19,;7.5,-1.18,;8.24,.17,;7.48,1.49,;5.93,1.47,;9.78,.17,;10.56,-1.17,;12.08,-1.15,;12.84,.18,;12.07,1.49,;10.53,1.49,;1.36,-1.2,;-5.56,.12,;-6.91,-.61,;-8.23,.23,;-8.18,1.75,;-6.8,2.47,;-5.49,1.63,;-9.47,2.56,;-9.4,4.11,;-10.69,4.92,;-12.06,4.21,;-12.11,2.69,;-10.8,1.83,)| Show InChI InChI=1S/C34H40N4/c1-3-17-37(18-4-1)33-13-21-35(22-14-33)27-29-9-7-11-31(25-29)32-12-8-10-30(26-32)28-36-23-15-34(16-24-36)38-19-5-2-6-20-38/h7-16,21-26H,1-6,17-20,27-28H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM50154649
(4-hexahydro-1-pyridinyl-1-[2-(4-hexahydro-1-pyridi...)Show SMILES C(c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-2.65,-3.58,;-1.33,-4.34,;-1.33,-5.89,;,-6.65,;1.34,-5.89,;1.34,-4.32,;2.68,-3.55,;2.66,-2.01,;3.97,-1.24,;3.97,.3,;2.66,1.05,;1.31,.27,;1.34,-1.27,;2.64,2.58,;3.97,3.35,;3.97,4.89,;2.66,5.64,;1.34,4.89,;1.34,3.33,;,-3.55,;-2.65,-2.01,;-1.31,-1.24,;-1.33,.3,;-2.65,1.07,;-3.99,.3,;-3.99,-1.24,;-2.66,2.61,;-1.33,3.36,;-1.35,4.89,;-2.66,5.65,;-4.01,4.89,;-4.01,3.35,)| Show InChI InChI=1S/C28H36N4/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32/h7-13,18-22H,1-6,14-17,23-24H2/q+2 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 335 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Bos taurus (bovine)) | BDBM50154652
(4-tetrahydro-1H-1-pyrrolyl-1-[4-(4-tetrahydro-1H-1...)Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)n1ccc(cc1)=[N+]1CCCC1 |(4.09,-2.71,;2.55,-2.71,;1.78,-4.04,;.24,-4.04,;-.53,-2.71,;-2.05,-2.71,;-2.84,-1.38,;-2.79,.16,;-4.12,.96,;-5.48,.21,;-5.5,-1.33,;-4.19,-2.12,;-6.79,1,;-6.91,2.54,;-8.4,2.89,;-9.21,1.56,;-8.21,.41,;.24,-1.38,;1.78,-1.38,;4.86,-1.38,;3.51,-.63,;3.51,.91,;4.86,1.7,;6.19,.93,;6.19,-.61,;4.86,3.22,;6.08,4.13,;5.6,5.58,;4.07,5.58,;3.6,4.12,)| Show InChI InChI=1S/C26H32N4/c1-2-14-29(13-1)25-9-17-27(18-10-25)21-23-5-7-24(8-6-23)22-28-19-11-26(12-20-28)30-15-3-4-16-30/h5-12,17-20H,1-4,13-16,21-22H2/q+2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 336 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada
Curated by ChEMBL
| Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay |
J Med Chem 54: 2627-45 (2011)
Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT |
More data for this
Ligand-Target Pair | |
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