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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'hsung' and Initial = 'rp'   
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))
BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
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 5n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
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 5n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
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 6n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26|
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130204
PNG
(CHEMBL3632858)
Show SMILES COc1cc(cc(OC)c1O)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:25|
Show InChI InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26|
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 12n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of BChE


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50089621
PNG
(4a,12a-Dihydroxy-9-(4-methoxy-phenyl)-4,4,6a,12b-t...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:22|
Show InChI InChI=1S/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of BChE


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
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 100n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of BChE


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
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 200n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 200n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50076634
PNG
((8R,8aS,10aS)-2-Chloro-8-methoxy-9-oxo-5,10a-dihyd...)
Show SMILES COC1C=CC[C@@H]2Oc3ccc(Cl)cc3C(=O)[C@]12C#N |c:3|
Show InChI InChI=1S/C15H12ClNO3/c1-19-12-3-2-4-13-15(12,8-17)14(18)10-7-9(16)5-6-11(10)20-13/h2-3,5-7,12-13H,4H2,1H3/t12?,13-,15+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
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 350n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 350n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50076632
PNG
((8aS,10aS)-6-(tert-Butyl-dimethyl-silanyloxy)-8-me...)
Show SMILES COC1C=C(C[C@@H]2Oc3ccccc3C(=O)[C@]12C#N)O[Si](C)(C)C(C)(C)C |c:3|
Show InChI InChI=1S/C21H27NO4Si/c1-20(2,3)27(5,6)26-14-11-17(24-4)21(13-22)18(12-14)25-16-10-8-7-9-15(16)19(21)23/h7-11,17-18H,12H2,1-6H3/t17?,18-,21+/m0/s1
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n/an/a 350n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076628
PNG
((8R,8aS,10aS)-2-Bromo-8-methoxy-9-oxo-5,10a-dihydr...)
Show SMILES CO[C@@H]1C=CC[C@@H]2Oc3ccc(Br)cc3C(=O)[C@]12C#N |c:3|
Show InChI InChI=1S/C15H12BrNO3/c1-19-12-3-2-4-13-15(12,8-17)14(18)10-7-9(16)5-6-11(10)20-13/h2-3,5-7,12-13H,4H2,1H3/t12-,13+,15-/m1/s1
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n/an/a 730n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076636
PNG
((8aS,10aS)-2,8-Dimethoxy-9-oxo-5,10a-dihydro-8H,9H...)
Show SMILES COC1C=CC[C@@H]2Oc3ccc(OC)cc3C(=O)[C@]12C#N |c:3|
Show InChI InChI=1S/C16H15NO4/c1-19-10-6-7-12-11(8-10)15(18)16(9-17)13(20-2)4-3-5-14(16)21-12/h3-4,6-8,13-14H,5H2,1-2H3/t13?,14-,16+/m0/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076629
PNG
(13-methoxy-3-oxo-(2S)-10-oxatetracyclo[10.2.2.02,1...)
Show SMILES COC1=CC2CCC1C1Oc3ccccc3C(=O)[C@]21C#N |t:2,TLB:9:8:2.3:6.5,THB:16:18:2.3:6.5,19:18:2.3:6.5,1:2:18.8:6.5|
Show InChI InChI=1S/C17H15NO3/c1-20-14-8-10-6-7-12(14)16-17(10,9-18)15(19)11-4-2-3-5-13(11)21-16/h2-5,8,10,12,16H,6-7H2,1H3/t10?,12?,16?,17-/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076633
PNG
(3-oxo-(2S)-10-oxatetracyclo[10.2.2.02,11.04,9]hexa...)
Show SMILES O=C1c2ccccc2OC2C3CCC(C=C3)[C@@]12C#N |c:15,TLB:1:16:14.15:12.11,17:16:14.15:12.11,THB:8:9:14.15:12.11|
Show InChI InChI=1S/C16H13NO2/c17-9-16-11-7-5-10(6-8-11)15(16)19-13-4-2-1-3-12(13)14(16)18/h1-5,7,10-11,15H,6,8H2/t10?,11?,15?,16-/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076635
PNG
((8aR,10aS)-8-Methoxy-6,9-dioxo-5,7,8,10a-tetrahydr...)
Show SMILES COC1CC(=O)C[C@@H]2Oc3ccccc3C(=O)[C@]12C#N
Show InChI InChI=1S/C15H13NO4/c1-19-12-6-9(17)7-13-15(12,8-16)14(18)10-4-2-3-5-11(10)20-13/h2-5,12-13H,6-7H2,1H3/t12?,13-,15+/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076627
PNG
((8aS,10aS)-8-Methoxy-2-methyl-9-oxo-5,10a-dihydro-...)
Show SMILES COC1C=CC[C@@H]2Oc3ccc(C)cc3C(=O)[C@]12C#N |c:3|
Show InChI InChI=1S/C16H15NO3/c1-10-6-7-12-11(8-10)15(18)16(9-17)13(19-2)4-3-5-14(16)20-12/h3-4,6-8,13-14H,5H2,1-2H3/t13?,14-,16+/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076630
PNG
((8R,8aS,10aS)-2-Fluoro-8-methoxy-9-oxo-5,10a-dihyd...)
Show SMILES CO[C@@H]1C=CC[C@@H]2Oc3ccc(F)cc3C(=O)[C@]12C#N |c:3|
Show InChI InChI=1S/C15H12FNO3/c1-19-12-3-2-4-13-15(12,8-17)14(18)10-7-9(16)5-6-11(10)20-13/h2-3,5-7,12-13H,4H2,1H3/t12-,13+,15-/m1/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50076631
PNG
((8R,8aS,10aS)-8-Methoxy-9-oxo-5,10a-dihydro-8H,9H-...)
Show SMILES CO[C@@H]1C=CC[C@@H]2Oc3ccccc3C(=O)[C@]12C#N |c:3|
Show InChI InChI=1S/C15H13NO3/c1-18-12-7-4-8-13-15(12,9-16)14(17)10-5-2-3-6-11(10)19-13/h2-7,12-13H,8H2,1H3/t12-,13+,15-/m1/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase


Bioorg Med Chem Lett 9: 973-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F91
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130210
PNG
(CHEMBL3632852)
Show SMILES [H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)C(=O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H32O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130209
PNG
(CHEMBL3632853)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O |r|
Show InChI InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
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 7.00E+3n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of BChE


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of BChE


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
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 1.86E+4n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of BChE


Bioorg Med Chem Lett 21: 2687-91 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.041
BindingDB Entry DOI: 10.7270/Q27W6CH9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130207
PNG
(CHEMBL3632855)
Show SMILES [H][C@@]12CC[C@@]3(C)Oc4cc(oc(=O)c4C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)-c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H34O5/c1-25(2)21-10-13-27(4)22(26(21,3)12-11-23(25)28)14-18-20(32-27)15-19(31-24(18)29)16-6-8-17(30-5)9-7-16/h6-9,15,21-23,28H,10-14H2,1-5H3/t21-,22+,23-,26-,27+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130206
PNG
(CHEMBL3632856)
Show SMILES [H][C@@]12CC[C@@]3(C)Oc4cc(oc(=O)c4C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)-c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H32O5/c1-25(2)21-10-13-27(4)22(26(21,3)12-11-23(25)28)14-18-20(32-27)15-19(31-24(18)29)16-6-8-17(30-5)9-7-16/h6-9,15,21-22H,10-14H2,1-5H3/t21-,22+,26-,27+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130205
PNG
(CHEMBL3632857)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](C[C@H](O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O |r|
Show InChI InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23+,26+,27-,28+,29+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50130208
PNG
(CHEMBL3632854)
Show SMILES [H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)[C@H](O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H34O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21-22,28,30H,10-14H2,1-5H3/t21-,22-,25-,26-,27-/m1/s1
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 25: 4848-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.047
BindingDB Entry DOI: 10.7270/Q2668G1T
More data for this
Ligand-Target Pair