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PubMed code 25871261

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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))
BDBM50090182
PNG
(CHEMBL3581580)
Show SMILES [H][C@]12C[C@]3([H])C[C@@]4(C\C=C(/C)CC\C=C\C(C)C)C(=O)[C@]1(CCC2(C)C)C(=O)[C@](C(=O)c1ccccc1)(C4=O)C3(C)C |r,TLB:21:20:37:39.3.5,21:20:39:6.37.5,19:18:37:39.3.5,7:6:39:26.2.20.1,18:6:39:26.2.20.1,18:20:39:6.37.5,27:26:37:39.3.5,27:26:39:6.37.5,27:26:6.18.37:39.3.2.1,2:3:37:26.18.20,THB:38:37:39:26.2.20.1,1:20:37:39.3.5|
Show InChI InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1
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Article
PubMed
n/an/a 9.80E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman meth...


J Nat Prod 78: 885-95 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00057
BindingDB Entry DOI: 10.7270/Q2FJ2JH8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50090184
PNG
(CHEMBL3581573)
Show SMILES [H][C@@]1([#6]-[#6@H](-[#6]-[#6][C@@]1([#6])[#8])-[#6](-[#6])=[#6])[#6]-1=[#6](-[#8])C([#6]\[#6]=[#6](\[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6](=O)-[#6](-[#6](=O)-[#6](-[#6])-[#6])=[#6]-1-[#8] |r,c:13,34|
Show InChI InChI=1S/C30H44O5/c1-17(2)10-14-30(15-11-18(3)4)27(33)23(26(32)24(28(30)34)25(31)20(7)8)22-16-21(19(5)6)12-13-29(22,9)35/h10-11,20-22,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,22+,29+/m0/s1
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PubMed
n/an/a 2.54E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman meth...


J Nat Prod 78: 885-95 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00057
BindingDB Entry DOI: 10.7270/Q2FJ2JH8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50090183
PNG
(CHEMBL3581576)
Show SMILES [H][C@@]12[#6][C@@]3([#6]\[#6]=[#6](\[#6])-[#6])[#6](=O)C4([#6]-[#6@H](-[#6](-[#6])-[#6])C([#6])([#6])[#6@H](-[#8])[C@@]14[H])[#6](=O)[C@]([#6](=O)-c1ccccc1)([#6]3=O)C2([#6])[#6] |r,TLB:12:11:35:37.1.2,10:9:35:37.1.2,9:3:37:24.11.22,9:11:37:3.35.2,25:24:37:3.35.2,25:24:3.9.35:37.1.22,25:24:35:37.1.2,22:1:35:24.9.11,THB:4:3:37:24.11.22,36:35:37:24.11.22,22:11:35:37.1.2,20:22:37:3.35.2|
Show InChI InChI=1S/C18H19N3/c1-14(15-9-5-3-6-10-15)20-18-19-13-17(21(18)2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,19,20)/t14-/m1/s1
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n/an/a 2.64E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman meth...


J Nat Prod 78: 885-95 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00057
BindingDB Entry DOI: 10.7270/Q2FJ2JH8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50090185
PNG
(CHEMBL3581572)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](=O)[C@]12[#6](=O)[C@]3([#6]\[#6]=[#6](\[#6])-[#6])[#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]-[#6@H](-[#8]-[#6]2=[#6](-[#6]\[#6]=[#6](/[#6])-[#6])-[#6]3=O)C([#6])([#6])[#8] |r,t:30,TLB:36:35:7:22.16.15,THB:24:22:7:28.29.35,27:28:7:22.16.15|
Show InChI InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1
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PubMed
n/an/a 3.72E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman meth...


J Nat Prod 78: 885-95 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00057
BindingDB Entry DOI: 10.7270/Q2FJ2JH8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%