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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 5359   
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
Butyrylcholinesterase (BChE)


(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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Article
PubMed
25 -44.1n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
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
190 -39.0n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
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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230 -38.5n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM86023
PNG
(Methyl isoplatydesmine, 4)
Show SMILES COC(C)(C)[C@H]1Cc2c(O1)n(C)c1ccccc1c2=O |r|
Show InChI InChI=1S/C16H19NO3/c1-16(2,19-4)13-9-11-14(18)10-7-5-6-8-12(10)17(3)15(11)20-13/h5-8,13H,9H2,1-4H3/t13-/m1/s1
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UniChem
Article
PubMed
1.90E+4 -27.4n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM86023
PNG
(Methyl isoplatydesmine, 4)
Show SMILES COC(C)(C)[C@H]1Cc2c(O1)n(C)c1ccccc1c2=O |r|
Show InChI InChI=1S/C16H19NO3/c1-16(2,19-4)13-9-11-14(18)10-7-5-6-8-12(10)17(3)15(11)20-13/h5-8,13H,9H2,1-4H3/t13-/m1/s1
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UniChem
Article
PubMed
3.00E+4 -26.2n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM86022
PNG
(Ribalinine, 3)
Show SMILES Cn1c2OC(C)(C)[C@H](O)Cc2c(=O)c2ccccc12 |r|
Show InChI InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(18)9-6-4-5-7-11(9)16(3)14(10)19-15/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1
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UniChem
Article
PubMed
3.00E+4 -26.2n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
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
3.20E+4 -26.1n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM86022
PNG
(Ribalinine, 3)
Show SMILES Cn1c2OC(C)(C)[C@H](O)Cc2c(=O)c2ccccc12 |r|
Show InChI InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(18)9-6-4-5-7-11(9)16(3)14(10)19-15/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1
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UniChem
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PubMed
7.00E+4 -24.1n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM86021
PNG
(2,2,6-Trimethyl-3,4,5,6-tetrahydro-2H-pyrano[3,2-c...)
Show SMILES Cn1c2ccccc2c2OC(C)(C)[C@@H](O)Cc2c1=O |r|
Show InChI InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(19-15)9-6-4-5-7-11(9)16(3)14(10)18/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1
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UniChem
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9.00E+4 -23.5n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM86021
PNG
(2,2,6-Trimethyl-3,4,5,6-tetrahydro-2H-pyrano[3,2-c...)
Show SMILES Cn1c2ccccc2c2OC(C)(C)[C@@H](O)Cc2c1=O |r|
Show InChI InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(19-15)9-6-4-5-7-11(9)16(3)14(10)18/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1
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UniChem
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1.10E+5 -23.0n/an/an/an/an/an/a30



University of Karachi



Assay Description
AChE and BChE inhibitory activities were measured in vitro by a modified spectrophotometric method. all the inhibition studies were performed using ...


J Enzyme Inhib Med Chem 21: 703-10 (2006)


Article DOI: 10.1080/14756360600889708
BindingDB Entry DOI: 10.7270/Q26D5RJS
More data for this
Ligand-Target Pair