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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for assayid = 10 entry = 50007914   
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


(Bos taurus (bovine))
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 8n/an/an/an/an/an/a



Istituto di Strutturistica Chimica G. Giacomello

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase in Torpedo californica


Bioorg Med Chem Lett 8: 575-80 (1999)


BindingDB Entry DOI: 10.7270/Q2S181N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 123n/an/an/an/an/an/a



Istituto di Strutturistica Chimica G. Giacomello

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase in Torpedo californica


Bioorg Med Chem Lett 8: 575-80 (1999)


BindingDB Entry DOI: 10.7270/Q2S181N2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50069245
PNG
(CHEMBL157336 | N-[12-(Adamantan-1-ylamino)-dodecyl...)
Show SMILES CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1 |TLB:33:24:31:28.27.29,THB:33:28:24.25.32:31,23:24:31:28.27.29,29:28:25:30.32.31,29:30:25:28.33.27|
Show InChI InChI=1S/C32H53N3O/c1-35(2)30-15-13-26(14-16-30)22-31(36)33-17-11-9-7-5-3-4-6-8-10-12-18-34-32-23-27-19-28(24-32)21-29(20-27)25-32/h13-16,27-29,34H,3-12,17-25H2,1-2H3,(H,33,36)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Istituto di Strutturistica Chimica G. Giacomello

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine erythrocytes


Bioorg Med Chem Lett 8: 575-80 (1999)


BindingDB Entry DOI: 10.7270/Q2S181N2
More data for this
Ligand-Target Pair