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Compile Data Set for Download or QSAR

Found 60 hits with Last Name = 'kunes' and Initial = 'j'   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non competitive type inhibition of human AChE assessed as inhibition constant using varying levels of acetylthiocholine as substrate by double recipr...


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508727
PNG
((+)-Aromoline | CHEMBL508781)
Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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6.41E+3n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human BuChE assessed as enzyme-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analys...


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508727
PNG
((+)-Aromoline | CHEMBL508781)
Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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3.97E+4n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human BuChE assessed as enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk p...


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.60n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 6.30n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 9.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 12n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50571190
PNG
(CHEMBL4878434)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 12n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50571188
PNG
(CHEMBL4874244)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 23n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50571188
PNG
(CHEMBL4874244)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 68n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(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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n/an/a 80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50571190
PNG
(CHEMBL4878434)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 85n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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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n/an/a 320n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 358n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 700n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508727
PNG
((+)-Aromoline | CHEMBL508781)
Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50292332
PNG
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)
Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC
Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(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 1.78E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50571191
PNG
(CHEMBL4850590)
Show SMILES Cl.COc1ccc2nc3CC4CC(CC(C)=C4)c3c(N)c2c1 |c:14,TLB:18:17:16.14.13:11,THB:15:14:17.9.8:11|
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n/an/a 2.63E+3n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50571191
PNG
(CHEMBL4850590)
Show SMILES Cl.COc1ccc2nc3CC4CC(CC(C)=C4)c3c(N)c2c1 |c:14,TLB:18:17:16.14.13:11,THB:15:14:17.9.8:11|
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n/an/a 3.76E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508729
PNG
(CHEMBL4548293)
Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)c(Oc4cc(CC5N(C)CCc6cc(OC)c(O)cc56)ccc4OC)c3)c2cc1O
Show InChI InChI=1S/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3
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n/an/a 6.90E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50327939
PNG
(7-methoxytacrine | CHEMBL1256415)
Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1
Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)
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n/an/a 1.00E+4n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50327939
PNG
(7-methoxytacrine | CHEMBL1256415)
Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1
Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)
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n/an/a 1.76E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 1.85E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human nNOS


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50571188
PNG
(CHEMBL4874244)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 2.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human nNOS


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 2.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human nNOS


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 3.07E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50571191
PNG
(CHEMBL4850590)
Show SMILES Cl.COc1ccc2nc3CC4CC(CC(C)=C4)c3c(N)c2c1 |c:14,TLB:18:17:16.14.13:11,THB:15:14:17.9.8:11|
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n/an/a 3.20E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human nNOS


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 3.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human nNOS


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50571190
PNG
(CHEMBL4878434)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 3.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human nNOS


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 4.23E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50508729
PNG
(CHEMBL4548293)
Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)c(Oc4cc(CC5N(C)CCc6cc(OC)c(O)cc56)ccc4OC)c3)c2cc1O
Show InChI InChI=1S/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3
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n/an/a 6.60E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50508728
PNG
(CHEMBL4590539)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc(CN(CC)CC)c4O)cc3 |r|
Show InChI InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1
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n/an/a 6.70E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508731
PNG
(CHEMBL4585711)
Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1Oc1c2CN(C)CCc2cc(OC)c1OC
Show InChI InChI=1S/C30H36N2O5/c1-31-12-10-21-16-28(35-4)30(36-5)29(24(21)18-31)37-27-17-23-20(15-26(27)34-3)11-13-32(2)25(23)14-19-6-8-22(33)9-7-19/h6-9,15-17,25,33H,10-14,18H2,1-5H3
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n/an/a 6.80E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50508728
PNG
(CHEMBL4590539)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc(CN(CC)CC)c4O)cc3 |r|
Show InChI InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1
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n/an/a 6.80E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508730
PNG
(Oxyberberine)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3c(=O)c2c1OC
Show InChI InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3
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n/an/a 6.80E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50508726
PNG
(CHEBI:7714 | NSC-251534 | OBAMEGINE)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4O)cc3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1
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n/an/a 9.70E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50292332
PNG
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)
Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC
Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241654
PNG
((+)-berbamine | Berbamine | CHEMBL504323)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 |r|
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50508730
PNG
(Oxyberberine)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3c(=O)c2c1OC
Show InChI InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508728
PNG
(CHEMBL4590539)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc(CN(CC)CC)c4O)cc3 |r|
Show InChI InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1
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Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50508726
PNG
(CHEBI:7714 | NSC-251534 | OBAMEGINE)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4O)cc3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1
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Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50241654
PNG
((+)-berbamine | Berbamine | CHEMBL504323)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 |r|
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50508727
PNG
((+)-Aromoline | CHEMBL508781)
Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method


J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
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