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Compile Data Set for Download or QSAR

Found 180 hits Enz. Inhib. hit(s) with all data for entry = 50041259   
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))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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PubMed
n/an/a 8n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50408384
PNG
(CHEMBL136526)
Show SMILES CNC(=O)Oc1ccc2N(C)C3[C@@](C)(CC[N+]3(C)C)c2c1
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-19(4,5)14(16)18(3)13-7-6-11(10-12(13)16)21-15(20)17-2/h6-7,10,14H,8-9H2,1-5H3/p+1/t14?,16-/m0/s1
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n/an/a 34.0n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
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
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 57.0n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50014978
PNG
(1-(3,5-Difluoro-4-hydroxy-benzyl)-1,3-dihydro-imid...)
Show SMILES Oc1c(F)cc(Cn2cc[nH]c2=S)cc1F
Show InChI InChI=1S/C10H8F2N2OS/c11-7-3-6(4-8(12)9(7)15)5-14-2-1-13-10(14)16/h1-4,15H,5H2,(H,13,16)
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n/an/a 74.1n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
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 76.0n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50022775
PNG
((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)
Show SMILES CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
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n/an/a 91.0n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50014109
PNG
((-)-Octyl-carbamic acid 1,3a,8-trimethyl-1,2,3,3a,...)
Show SMILES CCCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H35N3O2/c1-5-6-7-8-9-10-14-23-21(26)27-17-11-12-19-18(16-17)22(2)13-15-24(3)20(22)25(19)4/h11-12,16,20H,5-10,13-15H2,1-4H3,(H,23,26)/t20-,22+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055207
PNG
((S)-5-Butylcarbamoyloxy-1,3a,8-trimethyl-1,2,3,3a,...)
Show SMILES CCCCNC(=O)Oc1ccc2N(C)C3[N@H+](C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C18H27N3O2/c1-5-6-10-19-17(22)23-13-7-8-15-14(12-13)18(2)9-11-20(3)16(18)21(15)4/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,19,22)/p+1/t16?,18-/m0/s1
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n/an/a 152n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10622
PNG
((-)-Phenserine | (3aS)-1,3a,8-trimethyl-1H,2H,3H,3...)
Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc21
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18?,20-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055156
PNG
((S)-5-Benzylcarbamoyloxy-1,3a,8-trimethyl-1,2,3,3a...)
Show SMILES CN1C2[N@H+](C)CC[C@@]2(C)c2cc(OC(=O)NCc3ccccc3)ccc12
Show InChI InChI=1S/C21H25N3O2/c1-21-11-12-23(2)19(21)24(3)18-10-9-16(13-17(18)21)26-20(25)22-14-15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/p+1/t19?,21-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055192
PNG
((3-Acetoxy-4-methyl-phenyl)-trimethyl-ammonium | C...)
Show SMILES CC(=O)Oc1cc(ccc1C)[N+](C)(C)C
Show InChI InChI=1S/C12H18NO2/c1-9-6-7-11(13(3,4)5)8-12(9)15-10(2)14/h6-8H,1-5H3/q+1
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n/an/a 659n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025811
PNG
(1-(3,5-Dichloro-4-hydroxy-benzyl)-1,3-dihydro-imid...)
Show SMILES Oc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
Show InChI InChI=1S/C10H8Cl2N2OS/c11-7-3-6(4-8(12)9(7)15)5-14-2-1-13-10(14)16/h1-4,15H,5H2,(H,13,16)
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n/an/a 676n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM120262
PNG
(EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...)
Show SMILES CC[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
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n/an/a 780n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10984
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES CN(C)C(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C16H23N3O2/c1-16-8-9-18(4)14(16)19(5)13-7-6-11(10-12(13)16)21-15(20)17(2)3/h6-7,10,14H,8-9H2,1-5H3/t14-,16+/m1/s1
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n/an/a 971n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055186
PNG
((3-Hydroxy-phenyl)-trimethyl-ammonium | CHEMBL3777...)
Show SMILES C[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1
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n/an/a 973n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50014983
PNG
(1-(3,5-Difluoro-benzyl)-1,3-dihydro-imidazole-2-th...)
Show SMILES Fc1cc(F)cc(Cn2cc[nH]c2=S)c1
Show InChI InChI=1S/C10H8F2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025795
PNG
(1-(3-Fluoro-4-hydroxy-benzyl)-1,3-dihydro-imidazol...)
Show SMILES Oc1ccc(Cn2cc[nH]c2=S)cc1F
Show InChI InChI=1S/C10H9FN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15)
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n/an/a 1.51E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50014107
PNG
((-)-(4-Methoxy-phenyl)-carbamic acid 1,3a,8-trimet...)
Show SMILES COc1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C21H25N3O3/c1-21-11-12-23(2)19(21)24(3)18-10-9-16(13-17(18)21)27-20(25)22-14-5-7-15(26-4)8-6-14/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055181
PNG
((S)-5-(4-Chloro-phenylcarbamoyloxy)-1,3a,8-trimeth...)
Show SMILES CN1C2[N@H+](C)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C20H22ClN3O2/c1-20-10-11-23(2)18(20)24(3)17-9-8-15(12-16(17)20)26-19(25)22-14-6-4-13(21)5-7-14/h4-9,12,18H,10-11H2,1-3H3,(H,22,25)/p+1/t18?,20-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025806
PNG
(1-(3-Chloro-4-hydroxy-benzyl)-1,3-dihydro-imidazol...)
Show SMILES Oc1ccc(Cn2cc[nH]c2=S)cc1Cl
Show InChI InChI=1S/C10H9ClN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025803
PNG
(1-(3,4-Dihydroxy-benzyl)-1,3-dihydro-imidazole-2-t...)
Show SMILES Oc1ccc(Cn2cc[nH]c2=S)cc1O
Show InChI InChI=1S/C10H10N2O2S/c13-8-2-1-7(5-9(8)14)6-12-4-3-11-10(12)15/h1-5,13-14H,6H2,(H,11,15)
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n/an/a 2.19E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025793
PNG
(1-(3,5-Dichloro-benzyl)-1,3-dihydro-imidazole-2-th...)
Show SMILES Clc1cc(Cl)cc(Cn2cc[nH]c2=S)c1
Show InChI InChI=1S/C10H8Cl2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50014968
PNG
(1-(4-Hydroxy-benzyl)-1,3-dihydro-imidazole-2-thion...)
Show SMILES Oc1ccc(Cn2cc[nH]c2=S)cc1
Show InChI InChI=1S/C10H10N2OS/c13-9-3-1-8(2-4-9)7-12-6-5-11-10(12)14/h1-6,13H,7H2,(H,11,14)
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n/an/a 2.57E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055185
PNG
((5-Hydroxy-2-methyl-phenyl)-trimethyl-ammonium | C...)
Show SMILES Cc1ccc(O)cc1[N+](C)(C)C
Show InChI InChI=1S/C10H15NO/c1-8-5-6-9(12)7-10(8)11(2,3)4/h5-7H,1-4H3/p+1
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n/an/a 2.82E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055199
PNG
((3-Acetoxy-phenyl)-trimethyl-ammonium | CHEMBL3433...)
Show SMILES CC(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C11H16NO2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h5-8H,1-4H3/q+1
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n/an/a 3.01E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055204
PNG
((3-Hydroxy-4-methyl-phenyl)-trimethyl-ammonium | C...)
Show SMILES Cc1ccc(cc1O)[N+](C)(C)C
Show InChI InChI=1S/C10H15NO/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7H,1-4H3/p+1
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n/an/a 3.11E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055193
PNG
(CHEMBL138072 | Trimethyl-(4-methyl-3-propionyloxy-...)
Show SMILES CCC(=O)Oc1cc(ccc1C)[N+](C)(C)C
Show InChI InChI=1S/C13H20NO2/c1-6-13(15)16-12-9-11(14(3,4)5)8-7-10(12)2/h7-9H,6H2,1-5H3/q+1
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n/an/a 3.77E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055188
PNG
((5-Acetoxy-2-methyl-phenyl)-trimethyl-ammonium | C...)
Show SMILES CC(=O)Oc1ccc(C)c(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H18NO2/c1-9-6-7-11(15-10(2)14)8-12(9)13(3,4)5/h6-8H,1-5H3/q+1
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n/an/a 5.33E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50014969
PNG
(1-(3-Fluoro-benzyl)-1,3-dihydro-imidazole-2-thione...)
Show SMILES Fc1cccc(Cn2cc[nH]c2=S)c1
Show InChI InChI=1S/C10H9FN2S/c11-9-3-1-2-8(6-9)7-13-5-4-12-10(13)14/h1-6H,7H2,(H,12,14)
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n/an/a 5.62E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055157
PNG
(CHEMBL136294 | Trimethyl-(3-propionyloxy-phenyl)-a...)
Show SMILES CCC(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H18NO2/c1-5-12(14)15-11-8-6-7-10(9-11)13(2,3)4/h6-9H,5H2,1-4H3/q+1
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n/an/a 5.97E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055178
PNG
(5-(2-Benzyl-acetamino-methylcarbomylo)-1,3a,8-trim...)
Show SMILES CN(C(=O)NCc1ccccc1)C(=O)Oc1ccc2N(C)C3[N@H+](C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C23H28N4O3/c1-23-12-13-25(2)20(23)26(3)19-11-10-17(14-18(19)23)30-22(29)27(4)21(28)24-15-16-8-6-5-7-9-16/h5-11,14,20H,12-13,15H2,1-4H3,(H,24,28)/p+1/t20?,23-/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025810
PNG
(1-(3-Bromo-4-hydroxy-benzyl)-1,3-dihydro-imidazole...)
Show SMILES Oc1ccc(Cn2cc[nH]c2=S)cc1Br
Show InChI InChI=1S/C10H9BrN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025789
PNG
(1-(3-Chloro-benzyl)-1,3-dihydro-imidazole-2-thione...)
Show SMILES Clc1cccc(Cn2cc[nH]c2=S)c1
Show InChI InChI=1S/C10H9ClN2S/c11-9-3-1-2-8(6-9)7-13-5-4-12-10(13)14/h1-6H,7H2,(H,12,14)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025791
PNG
(1-(2,4-Dichloro-benzyl)-1,3-dihydro-imidazole-2-th...)
Show SMILES Clc1ccc(Cn2cc[nH]c2=S)c(Cl)c1
Show InChI InChI=1S/C10H8Cl2N2S/c11-8-2-1-7(9(12)5-8)6-14-4-3-13-10(14)15/h1-5H,6H2,(H,13,15)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025797
PNG
(1-(3,4-Dichloro-benzyl)-1,3-dihydro-imidazole-2-th...)
Show SMILES Clc1ccc(Cn2cc[nH]c2=S)cc1Cl
Show InChI InChI=1S/C10H8Cl2N2S/c11-8-2-1-7(5-9(8)12)6-14-4-3-13-10(14)15/h1-5H,6H2,(H,13,15)
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n/an/a 2.82E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025785
PNG
(1-(4-Hydroxy-3-nitro-benzyl)-1,3-dihydro-imidazole...)
Show SMILES Oc1ccc(Cn2cc[nH]c2=S)cc1[N+]([O-])=O
Show InChI InChI=1S/C10H9N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-12-4-3-11-10(12)17/h1-5,14H,6H2,(H,11,17)
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n/an/a 3.09E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50014960
PNG
(1-Benzyl-1,3-dihydro-imidazole-2-thione | 1-Benzyl...)
Show SMILES S=c1[nH]ccn1Cc1ccccc1
Show InChI InChI=1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
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n/an/a 3.31E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055200
PNG
((S)-5-Isopropylcarbamoyloxy-1,3a,8-trimethyl-1,2,3...)
Show SMILES CC(C)NC(=O)Oc1ccc2N(C)C3[N@H+](C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C17H25N3O2/c1-11(2)18-16(21)22-12-6-7-14-13(10-12)17(3)8-9-19(4)15(17)20(14)5/h6-7,10-11,15H,8-9H2,1-5H3,(H,18,21)/p+1/t15?,17-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025790
PNG
(1-(3,5-Difluoro-4-methoxy-benzyl)-1,3-dihydro-imid...)
Show SMILES COc1c(F)cc(Cn2cc[nH]c2=S)cc1F
Show InChI InChI=1S/C11H10F2N2OS/c1-16-10-8(12)4-7(5-9(10)13)6-15-3-2-14-11(15)17/h2-5H,6H2,1H3,(H,14,17)
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n/an/a 3.63E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055160
PNG
((S)-5-Diethylcarbamoyloxy-1,3a,8-trimethyl-1,2,3,3...)
Show SMILES CCN(CC)C(=O)Oc1ccc2N(C)C3[N@H+](C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C18H27N3O2/c1-6-21(7-2)17(22)23-13-8-9-15-14(12-13)18(3)10-11-19(4)16(18)20(15)5/h8-9,12,16H,6-7,10-11H2,1-5H3/p+1/t16?,18-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055171
PNG
((3-Acetoxy-2-methyl-phenyl)-trimethyl-ammonium | C...)
Show SMILES CC(=O)Oc1cccc(c1C)[N+](C)(C)C
Show InChI InChI=1S/C12H18NO2/c1-9-11(13(3,4)5)7-6-8-12(9)15-10(2)14/h6-8H,1-5H3/q+1
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n/an/a 4.08E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025802
PNG
(1-(4-Fluoro-benzyl)-1,3-dihydro-imidazole-2-thione...)
Show SMILES Fc1ccc(Cn2cc[nH]c2=S)cc1
Show InChI InChI=1S/C10H9FN2S/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
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n/an/a 4.68E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025799
PNG
(1-(3,5-Dichloro-4-methoxy-benzyl)-1,3-dihydro-imid...)
Show SMILES COc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
Show InChI InChI=1S/C11H10Cl2N2OS/c1-16-10-8(12)4-7(5-9(10)13)6-15-3-2-14-11(15)17/h2-5H,6H2,1H3,(H,14,17)
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n/an/a 4.68E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025804
PNG
(1-(4-Hydroxy-3-methyl-benzyl)-1,3-dihydro-imidazol...)
Show SMILES Cc1cc(Cn2cc[nH]c2=S)ccc1O
Show InChI InChI=1S/C11H12N2OS/c1-8-6-9(2-3-10(8)14)7-13-5-4-12-11(13)15/h2-6,14H,7H2,1H3,(H,12,15)
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n/an/a 4.90E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025787
PNG
(1-(2,3-Dichloro-benzyl)-1,3-dihydro-imidazole-2-th...)
Show SMILES Clc1cccc(Cn2cc[nH]c2=S)c1Cl
Show InChI InChI=1S/C10H8Cl2N2S/c11-8-3-1-2-7(9(8)12)6-14-5-4-13-10(14)15/h1-5H,6H2,(H,13,15)
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n/an/a 5.25E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025807
PNG
(1-(4-Nitro-benzyl)-1,3-dihydro-imidazole-2-thione ...)
Show SMILES [O-][N+](=O)c1ccc(Cn2cc[nH]c2=S)cc1
Show InChI InChI=1S/C10H9N3O2S/c14-13(15)9-3-1-8(2-4-9)7-12-6-5-11-10(12)16/h1-6H,7H2,(H,11,16)
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n/an/a 5.25E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50025808
PNG
(1-(2,3,5,6-Tetrafluoro-4-hydroxy-benzyl)-1,3-dihyd...)
Show SMILES Oc1c(F)c(F)c(Cn2cc[nH]c2=S)c(F)c1F
Show InChI InChI=1S/C10H6F4N2OS/c11-5-4(3-16-2-1-15-10(16)18)6(12)8(14)9(17)7(5)13/h1-2,17H,3H2,(H,15,18)
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n/an/a 6.17E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50055205
PNG
(CHEMBL136669 | Trimethyl-(2-methyl-5-propionyloxy-...)
Show SMILES CCC(=O)Oc1ccc(C)c(c1)[N+](C)(C)C
Show InChI InChI=1S/C13H20NO2/c1-6-13(15)16-11-8-7-10(2)12(9-11)14(3,4)5/h7-9H,6H2,1-5H3/q+1
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n/an/a 6.90E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50406071
PNG
(CHEMBL63619)
Show SMILES COc1ccc(Cn2cc[nH]c2=S)cc1C
Show InChI InChI=1S/C12H14N2OS/c1-9-7-10(3-4-11(9)15-2)8-14-6-5-13-12(14)16/h3-7H,8H2,1-2H3,(H,13,16)
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n/an/a 6.92E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens)
BDBM50406074
PNG
(CHEMBL302341)
Show SMILES COc1ccc(Cn2cc[nH]c2=S)cc1F
Show InChI InChI=1S/C11H11FN2OS/c1-15-10-3-2-8(6-9(10)12)7-14-5-4-13-11(14)16/h2-6H,7H2,1H3,(H,13,16)
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n/an/a 7.41E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
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