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Compile Data Set for Download or QSAR

Found 366 hits with Last Name = 'greig' and Initial = 'nh'   
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))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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0.0600 -58.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8977
PNG
(CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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0.110n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8975
PNG
(CHEMBL179192 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36)
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0.230n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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0.400n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8968
PNG
(2-{bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)prop...)
Show SMILES OCCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5O/c40-24-23-39(21-9-19-35-33-25-11-1-5-15-29(25)37-30-16-6-2-12-26(30)33)22-10-20-36-34-27-13-3-7-17-31(27)38-32-18-8-4-14-28(32)34/h1,3,5,7,11,13,15,17,40H,2,4,6,8-10,12,14,16,18-24H2,(H,35,37)(H,36,38)
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0.650 -52.4n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8976
PNG
(CHEMBL175555 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4S/c1-38(23-12-21-35-33-25-13-2-6-17-29(25)36-30-18-7-3-14-26(30)33)22-10-11-24-39-34-27-15-4-8-19-31(27)37-32-20-9-5-16-28(32)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,36)
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0.680n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8967
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES C=CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N5/c1-2-23-40(24-11-21-36-34-26-13-3-7-17-30(26)38-31-18-8-4-14-27(31)34)25-12-22-37-35-28-15-5-9-19-32(28)39-33-20-10-6-16-29(33)35/h2-3,5,7,9,13,15,17,19H,1,4,6,8,10-12,14,16,18,20-25H2,(H,36,38)(H,37,39)
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0.760n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8966
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-2-39(23-11-21-35-33-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)33)24-12-22-36-34-27-15-5-9-19-31(27)38-32-20-10-6-16-28(32)34/h3,5,7,9,13,15,17,19H,2,4,6,8,10-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.940n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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PubMed
1.30 -50.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8967
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES C=CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N5/c1-2-23-40(24-11-21-36-34-26-13-3-7-17-30(26)38-31-18-8-4-14-27(31)34)25-12-22-37-35-28-15-5-9-19-32(28)39-33-20-10-6-16-29(33)35/h2-3,5,7,9,13,15,17,19H,1,4,6,8,10-12,14,16,18,20-25H2,(H,36,38)(H,37,39)
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1.60 -50.2n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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PubMed
1.90 -49.8n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8969
PNG
(CHEMBL131410 | N,N-bis[3-(1,2,3,4-tetrahydroacridi...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N5O/c1-24(40)39(22-10-20-35-33-25-12-2-6-16-29(25)37-30-17-7-3-13-26(30)33)23-11-21-36-34-27-14-4-8-18-31(27)38-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,37)(H,36,38)
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2n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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2n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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2n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8972
PNG
(N-(1,2,3,4-Tetrahydroacridin-9-yl)-9-[(1,2,3,4-tet...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N3S/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)34)3-5-15-25-39-35-28-18-8-12-22-32(28)38-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,37)
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2.30n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8966
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-2-39(23-11-21-35-33-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)33)24-12-22-36-34-27-15-5-9-19-31(27)38-32-20-10-6-16-28(32)34/h3,5,7,9,13,15,17,19H,2,4,6,8,10-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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2.80 -48.8n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
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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2.90 -48.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8968
PNG
(2-{bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)prop...)
Show SMILES OCCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5O/c40-24-23-39(21-9-19-35-33-25-11-1-5-15-29(25)37-30-16-6-2-12-26(30)33)22-10-20-36-34-27-13-3-7-17-31(27)38-32-18-8-4-14-28(32)34/h1,3,5,7,11,13,15,17,40H,2,4,6,8-10,12,14,16,18-24H2,(H,35,37)(H,36,38)
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3.30n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301021
PNG
((+)-dihydrotetrabenzaine | CHEMBL576222)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
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3.96n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8974
PNG
(CHEMBL367067 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4S/c1-37(21-10-20-34-32-24-12-2-6-16-28(24)35-29-17-7-3-13-25(29)32)22-11-23-38-33-26-14-4-8-18-30(26)36-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,35)
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4.20n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50048891
PNG
((3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
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4.47n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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6n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
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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7n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50017701
PNG
(3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-...)
Show SMILES COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
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7.62n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8974
PNG
(CHEMBL367067 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4S/c1-37(21-10-20-34-32-24-12-2-6-16-28(24)35-29-17-7-3-13-25(29)32)22-11-23-38-33-26-14-4-8-18-30(26)36-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,35)
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9.10 -45.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342820
PNG
((2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m1/s1
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13.4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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20n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8973
PNG
(N-(1,2,3,4-Tetrahydroacridin-9-yl)-N-[8-(1,2,3,4-t...)
Show SMILES C(CCCCc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3/c1(3-5-15-25-26-16-6-10-20-30(26)36-31-21-11-7-17-27(25)31)2-4-14-24-35-34-28-18-8-12-22-32(28)37-33-23-13-9-19-29(33)34/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-24H2,(H,35,37)
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27n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8973
PNG
(N-(1,2,3,4-Tetrahydroacridin-9-yl)-N-[8-(1,2,3,4-t...)
Show SMILES C(CCCCc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3/c1(3-5-15-25-26-16-6-10-20-30(26)36-31-21-11-7-17-27(25)31)2-4-14-24-35-34-28-18-8-12-22-32(28)37-33-23-13-9-19-29(33)34/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-24H2,(H,35,37)
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30 -42.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8970
PNG
(CHEMBL51197 | N-[7-(1,2,3,4-tetrahydroacridin-9-yl...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H39N3S/c1(2-12-22-34-32-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)32)3-13-23-37-33-26-16-6-10-20-30(26)36-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,35)
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35n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
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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40 -42.2n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8977
PNG
(CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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47 -41.8n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8975
PNG
(CHEMBL179192 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36)
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50 -41.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342822
PNG
((2R,3S,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m0/s1
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71.1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8962
PNG
(Bis-THA inhibitor 4 | CHEMBL179732 | N-[5-(1,2,3,4...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H36N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,34)(H,33,35)
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100n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8976
PNG
(CHEMBL175555 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4S/c1-38(23-12-21-35-33-25-13-2-6-17-29(25)36-30-18-7-3-14-26(30)33)22-10-11-24-39-34-27-15-4-8-19-31(27)37-32-20-9-5-16-28(32)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,36)
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130 -39.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8972
PNG
(N-(1,2,3,4-Tetrahydroacridin-9-yl)-9-[(1,2,3,4-tet...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N3S/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)34)3-5-15-25-39-35-28-18-8-12-22-32(28)38-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,37)
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195 -38.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8962
PNG
(Bis-THA inhibitor 4 | CHEMBL179732 | N-[5-(1,2,3,4...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H36N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,34)(H,33,35)
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210 -38.1n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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250 -37.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8970
PNG
(CHEMBL51197 | N-[7-(1,2,3,4-tetrahydroacridin-9-yl...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H39N3S/c1(2-12-22-34-32-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)32)3-13-23-37-33-26-16-6-10-20-30(26)36-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,35)
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340 -36.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342824
PNG
((2S,3S,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m0/s1
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593n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
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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640n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342825
PNG
((2R,3R,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m1/s1
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1.25E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8969
PNG
(CHEMBL131410 | N,N-bis[3-(1,2,3,4-tetrahydroacridi...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N5O/c1-24(40)39(22-10-20-35-33-25-12-2-6-16-29(25)37-30-17-7-3-13-26(30)33)23-11-21-36-34-27-14-4-8-18-31(27)38-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,37)(H,36,38)
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1.50E+3 -33.2n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342821
PNG
((2R,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@H](O)C[C@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m0/s1
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2.46E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342823
PNG
((2S,3R,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1
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4.63E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342819
PNG
((2S,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@@H](O)C[C@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1
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2.37E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342818
PNG
((3S,11BS)-TETRABENAZINE | CHEMBL519344)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1
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3.64E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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1.73E+5 -21.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50077257
PNG
((4-Isopropyl-phenyl)-carbamic acid (S)-3a-methyl-1...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3NC4NCC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C21H25N3O2/c1-13(2)14-4-6-15(7-5-14)23-20(25)26-16-8-9-18-17(12-16)21(3)10-11-22-19(21)24-18/h4-9,12-13,19,22,24H,10-11H2,1-3H3,(H,23,25)/t19?,21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Institute on Aging Intramural Research Program

Curated by ChEMBL


Assay Description
Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma


J Med Chem 42: 1855-61 (1999)


Article DOI: 10.1021/jm980459s
BindingDB Entry DOI: 10.7270/Q22N51GC
More data for this
Ligand-Target Pair
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