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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'soukup' and Initial = 'o'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterases


(Homo sapiens (Human))
BDBM50133473
PNG
(CHEMBL3632994)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41)
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50n/an/an/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50234769
PNG
(CHEMBL4095908)
Show SMILES COc1cccc(c1)C1c2ccc3cccnc3c2Oc2nc3CCCCc3c(N)c12
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870n/an/an/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139050
PNG
(CHEMBL3753906)
Show SMILES COc1cccc(CCCCCCCCN2CCC(C2)OC(=O)N(C)C)c1
Show InChI InChI=1/C22H36N2O3/c1-23(2)22(25)27-21-14-16-24(18-21)15-9-7-5-4-6-8-11-19-12-10-13-20(17-19)26-3/h10,12-13,17,21H,4-9,11,14-16,18H2,1-3H3
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8.60E+3n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139006
PNG
(CHEMBL3753607)
Show SMILES CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1
Show InChI InChI=1S/C24H35NO/c1-3-25(21-23-15-10-8-11-16-23)19-12-7-5-4-6-9-14-22-17-13-18-24(20-22)26-2/h8,10-11,13,15-18,20H,3-7,9,12,14,19,21H2,1-2H3
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1.04E+4n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139052
PNG
(CHEMBL3754700)
Show SMILES COc1cccc(CCCCCCCCNCc2ccccc2OC)c1
Show InChI InChI=1S/C23H33NO2/c1-25-22-15-11-13-20(18-22)12-7-5-3-4-6-10-17-24-19-21-14-8-9-16-23(21)26-2/h8-9,11,13-16,18,24H,3-7,10,12,17,19H2,1-2H3
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1.70E+4n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139049
PNG
(CHEMBL3753732)
Show SMILES COc1cccc(CCCCCCCCN2CCCC(C2)OC(C)=O)c1
Show InChI InChI=1/C22H35NO3/c1-19(24)26-22-14-10-16-23(18-22)15-8-6-4-3-5-7-11-20-12-9-13-21(17-20)25-2/h9,12-13,17,22H,3-8,10-11,14-16,18H2,1-2H3
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1.90E+4n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139007
PNG
(CHEMBL3754287)
Show SMILES COc1cccc(CCCCCCCCN2CCCC2)c1
Show InChI InChI=1S/C19H31NO/c1-21-19-13-10-12-18(17-19)11-6-4-2-3-5-7-14-20-15-8-9-16-20/h10,12-13,17H,2-9,11,14-16H2,1H3
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2.24E+4n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Mixed inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139051
PNG
(CHEMBL3753070)
Show SMILES COc1cccc(CCCCCCCCN2CCCC(C2)OC(=O)N(C)C)c1
Show InChI InChI=1/C23H38N2O3/c1-24(2)23(26)28-22-15-11-17-25(19-22)16-9-7-5-4-6-8-12-20-13-10-14-21(18-20)27-3/h10,13-14,18,22H,4-9,11-12,15-17,19H2,1-3H3
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2.24E+4n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50139053
PNG
(CHEMBL3752227)
Show SMILES CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
Show InChI InChI=1S/C25H37NO2/c1-4-26(21-23-16-10-11-18-25(23)28-3)19-12-8-6-5-7-9-14-22-15-13-17-24(20-22)27-2/h10-11,13,15-18,20H,4-9,12,14,19,21H2,1-3H3
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2.44E+4n/an/an/an/an/an/an/an/a



University of Bras£lia

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method


Eur J Med Chem 108: 687-700 (2016)


BindingDB Entry DOI: 10.7270/Q20R9R7V
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
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n/an/a 0.0500n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
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n/an/a 2n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50371473
PNG
(CHEMBL239046)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-21-29-20-32(13-14-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)22-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 7.20n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Acetylcholinesterase


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



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 m...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 20n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133449
PNG
(CHEMBL3632988)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C29H34ClN3O3/c1-16-17(2)27-20(18(3)26(16)34)11-12-29(4,36-27)28(35)32-14-13-31-25-21-7-5-6-8-23(21)33-24-15-19(30)9-10-22(24)25/h9-10,15,34H,5-8,11-14H2,1-4H3,(H,31,33)(H,32,35)
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n/an/a 20n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
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n/an/a 23n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 m...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
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n/an/a 30n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50210827
PNG
(CHEMBL3922423)
Show SMILES O=C1N(CCCCCNCc2ccccc2)S(=O)(=O)c2ccccc12
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n/an/a 33n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured afte...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234768
PNG
(CHEMBL4085738)
Show SMILES COc1ccc(cc1)C1c2ccc3cccnc3c2Oc2nc3CCCCc3c(N)c12
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n/an/a 40n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234769
PNG
(CHEMBL4095908)
Show SMILES COc1cccc(c1)C1c2ccc3cccnc3c2Oc2nc3CCCCc3c(N)c12
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n/an/a 40n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234775
PNG
(CHEMBL4103664)
Show SMILES Cc1ccc(cc1)C1c2ccc3cccnc3c2Oc2nc3CCCCc3c(N)c12
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n/an/a 40n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 60 mins by spectroflu...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234772
PNG
(CHEMBL4067497)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3ccccc3)c12
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n/an/a 60n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50073117
PNG
(CHEMBL3410951)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C29H35N3O3/c1-17-18(2)27-20(19(3)26(17)33)13-14-29(4,35-27)28(34)31-16-15-30-25-21-9-5-7-11-23(21)32-24-12-8-6-10-22(24)25/h5,7,9,11,33H,6,8,10,12-16H2,1-4H3,(H,30,32)(H,31,34)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234770
PNG
(CHEMBL4077878)
Show SMILES COc1ccccc1C1c2ccc3cccnc3c2Oc2nc3CCCCc3c(N)c12
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50073116
PNG
(CHEMBL3410952)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C31H39N3O3/c1-19-20(2)29-22(21(3)28(19)35)15-16-31(4,37-29)30(36)33-18-10-9-17-32-27-23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)27/h5,7,11,13,35H,6,8-10,12,14-18H2,1-4H3,(H,32,34)(H,33,36)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133472
PNG
(CHEMBL3632993)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C34H44ClN3O3/c1-21-22(2)32-25(23(3)31(21)39)16-17-34(4,41-32)33(40)37-19-11-7-5-6-10-18-36-30-26-12-8-9-13-28(26)38-29-20-24(35)14-15-27(29)30/h14-15,20,39H,5-13,16-19H2,1-4H3,(H,36,38)(H,37,40)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133421
PNG
(CHEMBL3632987)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C30H37N3O3/c1-18-19(2)28-21(20(3)27(18)34)14-15-30(4,36-28)29(35)32-17-9-16-31-26-22-10-5-7-12-24(22)33-25-13-8-6-11-23(25)26/h5,7,10,12,34H,6,8-9,11,13-17H2,1-4H3,(H,31,33)(H,32,35)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133473
PNG
(CHEMBL3632994)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133450
PNG
(CHEMBL3632989)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C30H36ClN3O3/c1-17-18(2)28-21(19(3)27(17)35)12-13-30(4,37-28)29(36)33-15-7-14-32-26-22-8-5-6-9-24(22)34-25-16-20(31)10-11-23(25)26/h10-11,16,35H,5-9,12-15H2,1-4H3,(H,32,34)(H,33,36)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234774
PNG
(CHEMBL4104551)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3cccc(F)c3)c12
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133469
PNG
(CHEMBL3632990)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C31H38ClN3O3/c1-18-19(2)29-22(20(3)28(18)36)13-14-31(4,38-29)30(37)34-16-8-7-15-33-27-23-9-5-6-10-25(23)35-26-17-21(32)11-12-24(26)27/h11-12,17,36H,5-10,13-16H2,1-4H3,(H,33,35)(H,34,37)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371473
PNG
(CHEMBL239046)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-21-29-20-32(13-14-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)22-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 by spectrofluorometric method


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133471
PNG
(CHEMBL3632992)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C33H42ClN3O3/c1-20-21(2)31-24(22(3)30(20)38)15-16-33(4,40-31)32(39)36-18-10-6-5-9-17-35-29-25-11-7-8-12-27(25)37-28-19-23(34)13-14-26(28)29/h13-14,19,38H,5-12,15-18H2,1-4H3,(H,35,37)(H,36,39)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234778
PNG
(CHEMBL4088178)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3c(Cl)cccc3Cl)c12
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234771
PNG
(CHEMBL4094917)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3ccccc3F)c12
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133470
PNG
(CHEMBL3632991)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C32H40ClN3O3/c1-19-20(2)30-23(21(3)29(19)37)14-15-32(4,39-30)31(38)35-17-9-5-8-16-34-28-24-10-6-7-11-26(24)36-27-18-22(33)12-13-25(27)28/h12-13,18,37H,5-11,14-17H2,1-4H3,(H,34,36)(H,35,38)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50073113
PNG
(CHEMBL3410955)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C34H45N3O3/c1-22-23(2)32-25(24(3)31(22)38)18-19-34(4,40-32)33(39)36-21-13-7-5-6-12-20-35-30-26-14-8-10-16-28(26)37-29-17-11-9-15-27(29)30/h8,10,14,16,38H,5-7,9,11-13,15,17-21H2,1-4H3,(H,35,37)(H,36,39)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133470
PNG
(CHEMBL3632991)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C32H40ClN3O3/c1-19-20(2)30-23(21(3)29(19)37)14-15-32(4,39-30)31(38)35-17-9-5-8-16-34-28-24-10-6-7-11-26(24)36-27-18-22(33)12-13-25(27)28/h12-13,18,37H,5-11,14-17H2,1-4H3,(H,34,36)(H,35,38)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234777
PNG
(CHEMBL4080318)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3ccccc3Br)c12
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133469
PNG
(CHEMBL3632990)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C31H38ClN3O3/c1-18-19(2)29-22(20(3)28(18)36)13-14-31(4,38-29)30(37)34-16-8-7-15-33-27-23-9-5-6-10-25(23)35-26-17-21(32)11-12-24(26)27/h11-12,17,36H,5-10,13-16H2,1-4H3,(H,33,35)(H,34,37)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50073112
PNG
(CHEMBL3410956)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C35H47N3O3/c1-23-24(2)33-26(25(3)32(23)39)19-20-35(4,41-33)34(40)37-22-14-8-6-5-7-13-21-36-31-27-15-9-11-17-29(27)38-30-18-12-10-16-28(30)31/h9,11,15,17,39H,5-8,10,12-14,16,18-22H2,1-4H3,(H,36,38)(H,37,40)
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University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50073114
PNG
(CHEMBL3410954)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C33H43N3O3/c1-21-22(2)31-24(23(3)30(21)37)17-18-33(4,39-31)32(38)35-20-12-6-5-11-19-34-29-25-13-7-9-15-27(25)36-28-16-10-8-14-26(28)29/h7,9,13,15,37H,5-6,8,10-12,14,16-20H2,1-4H3,(H,34,36)(H,35,38)
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n/an/a 190n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234773
PNG
(CHEMBL4065862)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3cccnc3Br)c12
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University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133449
PNG
(CHEMBL3632988)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C29H34ClN3O3/c1-16-17(2)27-20(18(3)26(16)34)11-12-29(4,36-27)28(35)32-14-13-31-25-21-7-5-6-8-23(21)33-24-15-19(30)9-10-22(24)25/h9-10,15,34H,5-8,11-14H2,1-4H3,(H,31,33)(H,32,35)
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n/an/a 210n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50234777
PNG
(CHEMBL4080318)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3ccccc3Br)c12
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n/an/a 210n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50234776
PNG
(CHEMBL4066907)
Show SMILES Nc1c2CCCCc2nc2Oc3c(ccc4cccnc34)C(c3ccc(cc3)[N+]([O-])=O)c12
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n/an/a 240n/an/an/an/an/an/a



University of Sfax

Curated by ChEMBL




Eur J Med Chem 126: 576-589 (2017)


BindingDB Entry DOI: 10.7270/Q21R6SR5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50133421
PNG
(CHEMBL3632987)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C30H37N3O3/c1-18-19(2)28-21(20(3)27(18)34)14-15-30(4,36-28)29(35)32-17-9-16-31-26-22-10-5-7-12-24(22)33-25-13-8-6-11-23(25)26/h5,7,10,12,34H,6,8-9,11,13-17H2,1-4H3,(H,31,33)(H,32,35)
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n/an/a 260n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...


J Med Chem 58: 8985-9003 (2015)


BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
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