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Compile Data Set for Download or QSAR

Found 3 hits with Last Name = 'nguir' and Initial = 'a'   
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
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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Article
PubMed
n/an/a 1.32E+3n/an/an/an/an/an/a



University of Monastir

Curated by ChEMBL


Assay Description
Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry


Bioorg Med Chem Lett 25: 1665-70 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.028
BindingDB Entry DOI: 10.7270/Q20V8FFG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50067211
PNG
(CHEMBL3400571)
Show SMILES [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](CCC(C)(C)O)O[C@]1(COC[C@@H](O)[C@@H](O)[C@H]1O)OC |r,t:6|
Show InChI InChI=1S/C34H56O12/c1-29(2,41)10-9-26(46-34(44-6)17-45-16-24(38)27(39)28(34)40)32(5,42)25-8-12-33(43)19-13-21(35)20-14-22(36)23(37)15-30(20,3)18(19)7-11-31(25,33)4/h13,18,20,22-28,36-43H,7-12,14-17H2,1-6H3/t18-,20-,22+,23-,24+,25-,26-,27+,28+,30+,31+,32+,33+,34-/m0/s1
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n/an/a 8.37E+5n/an/an/an/an/an/a



University of Monastir

Curated by ChEMBL


Assay Description
Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry


Bioorg Med Chem Lett 25: 1665-70 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.028
BindingDB Entry DOI: 10.7270/Q20V8FFG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50326777
PNG
((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...)
Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16|
Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
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Article
PubMed
n/an/a 1.05E+6n/an/an/an/an/an/a



University of Monastir

Curated by ChEMBL


Assay Description
Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry


Bioorg Med Chem Lett 25: 1665-70 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.028
BindingDB Entry DOI: 10.7270/Q20V8FFG
More data for this
Ligand-Target Pair