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Compile Data Set for Download or QSAR

Found 796 hits with Last Name = 'verma' and Initial = 'a'   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303312
PNG
(3-alpha-(4-Dichlorophenyl)methoxy-3-beta-phenyl-no...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccccc2)cc1Cl |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H21Cl2NO/c21-18-9-6-14(10-19(18)22)13-24-20(15-4-2-1-3-5-15)11-16-7-8-17(12-20)23-16/h1-6,9-10,16-17,23H,7-8,11-13H2
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0.0610n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303314
PNG
(3-alpha-(4-Chlorophenyl)methoxy-3-beta-(4-chloroph...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccc(Cl)cc2)cc1 |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H21Cl2NO/c21-16-5-1-14(2-6-16)13-24-20(15-3-7-17(22)8-4-15)11-18-9-10-19(12-20)23-18/h1-8,18-19,23H,9-13H2
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0.100n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064505
PNG
(CHEMBL2288464)
Show SMILES CN(C)C(=O)Oc1cc(C)on1
Show InChI InChI=1S/C7H10N2O3/c1-5-4-6(8-12-5)11-7(10)9(2)3/h4H,1-3H3
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0.118n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303309
PNG
(3-(3,4-dichlorophenyl)-2-nortropene | CHEMBL578130)
Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2 |t:9,TLB:4:8:15:12.11|
Show InChI InChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
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0.300n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064604
PNG
(CHEMBL3401237)
Show SMILES CN(C)C(=O)Oc1cc(CC(C)(C)C)on1
Show InChI InChI=1S/C11H18N2O3/c1-11(2,3)7-8-6-9(12-16-8)15-10(14)13(4)5/h6H,7H2,1-5H3
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0.440n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064479
PNG
(CHEMBL3401207)
Show SMILES CN(C)C(=O)n1oc(C)cc1=O
Show InChI InChI=1S/C7H10N2O3/c1-5-4-6(10)9(12-5)7(11)8(2)3/h4H,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064615
PNG
(CHEMBL3403722)
Show SMILES CCCC(C)c1cc(OC(=O)N2CCCC2)no1
Show InChI InChI=1/C13H20N2O3/c1-3-6-10(2)11-9-12(14-18-11)17-13(16)15-7-4-5-8-15/h9-10H,3-8H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064522
PNG
(CHEMBL3401235)
Show SMILES CC(C)Cc1cc(OC(=O)N(C)C)no1
Show InChI InChI=1S/C10H16N2O3/c1-7(2)5-8-6-9(11-15-8)14-10(13)12(3)4/h6-7H,5H2,1-4H3
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1.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064542
PNG
(CHEMBL3401236)
Show SMILES CCC(C)Cc1cc(OC(=O)N(C)C)no1
Show InChI InChI=1/C11H18N2O3/c1-5-8(2)6-9-7-10(12-16-9)15-11(14)13(3)4/h7-8H,5-6H2,1-4H3
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1.70n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303308
PNG
(3-(4-Trifluoromethylphenyl)-2-nortropene | CHEMBL5...)
Show SMILES FC(F)(F)c1ccc(cc1)C1=CC2CCC(C1)N2 |t:11,TLB:7:10:17:14.13|
Show InChI InChI=1S/C14H14F3N/c15-14(16,17)11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)18-12/h1-4,7,12-13,18H,5-6,8H2
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1.80n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064509
PNG
(CHEMBL3401229)
Show SMILES CN(C)C(=O)Oc1cc(on1)C1CCC1
Show InChI InChI=1S/C10H14N2O3/c1-12(2)10(13)14-9-6-8(15-11-9)7-4-3-5-7/h6-7H,3-5H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064605
PNG
(CHEMBL3401238)
Show SMILES CC(C)CCc1cc(OC(=O)N(C)C)no1
Show InChI InChI=1S/C11H18N2O3/c1-8(2)5-6-9-7-10(12-16-9)15-11(14)13(3)4/h7-8H,5-6H2,1-4H3
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1.90n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064507
PNG
(CHEMBL3401227)
Show SMILES CN(C)C(=O)Oc1cc(on1)C1CC1
Show InChI InChI=1S/C9H12N2O3/c1-11(2)9(12)13-8-5-7(14-10-8)6-3-4-6/h5-6H,3-4H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064514
PNG
(CHEMBL3401234)
Show SMILES CCCCC(CC)c1cc(OC(=O)N(C)C)no1
Show InChI InChI=1/C13H22N2O3/c1-5-7-8-10(6-2)11-9-12(14-18-11)17-13(16)15(3)4/h9-10H,5-8H2,1-4H3
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2.10n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064616
PNG
(CHEMBL3403723)
Show SMILES CCCC(C)c1cc(OC(=O)N2CCOCC2)no1
Show InChI InChI=1/C13H20N2O4/c1-3-4-10(2)11-9-12(14-19-11)18-13(16)15-5-7-17-8-6-15/h9-10H,3-8H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303307
PNG
(3-(4-Chlorophenyl)-2-nortropene | CHEMBL576508)
Show SMILES Clc1ccc(cc1)C1=CC2CCC(C1)N2 |t:8,TLB:4:7:14:11.10|
Show InChI InChI=1S/C13H14ClN/c14-11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)15-12/h1-4,7,12-13,15H,5-6,8H2
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2.80n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359603
PNG
(CHEMBL1927881)
Show SMILES Fc1ccc(cc1)C(OC\C=C1\C[C@@H]2CC[C@H](C1)N2Cc1ccc(Cl)cc1)c1ccc(F)cc1 |r,THB:19:18:12.11.17:15.14|
Show InChI InChI=1S/C29H28ClF2NO/c30-24-7-1-20(2-8-24)19-33-27-13-14-28(33)18-21(17-27)15-16-34-29(22-3-9-25(31)10-4-22)23-5-11-26(32)12-6-23/h1-12,15,27-29H,13-14,16-19H2/b21-15-/t27-,28+/m0/s1
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3.90n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359599
PNG
(CHEMBL1927877)
Show SMILES Fc1ccc(cc1)C(OC\C=C1\C[C@@H]2CC[C@H](C1)N2CC1CC1)c1ccc(F)cc1 |r,THB:19:18:12.11.17:15.14|
Show InChI InChI=1S/C26H29F2NO/c27-22-7-3-20(4-8-22)26(21-5-9-23(28)10-6-21)30-14-13-19-15-24-11-12-25(16-19)29(24)17-18-1-2-18/h3-10,13,18,24-26H,1-2,11-12,14-17H2/b19-13-/t24-,25+/m0/s1
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4n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064508
PNG
(CHEMBL3401228)
Show SMILES CC(C)c1cc(OC(=O)N(C)C)no1
Show InChI InChI=1S/C9H14N2O3/c1-6(2)7-5-8(10-14-7)13-9(12)11(3)4/h5-6H,1-4H3
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4.5n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064511
PNG
(CHEMBL3401231)
Show SMILES CN(C)C(=O)Oc1cc(on1)C1CCCC1
Show InChI InChI=1S/C11H16N2O3/c1-13(2)11(14)15-10-7-9(16-12-10)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303318
PNG
(3-alpha-(4-Dichlorophenyl)methoxy-3-beta-(3,4-dich...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccc(Cl)c(Cl)c2)cc1Cl |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H19Cl4NO/c21-16-5-1-12(7-18(16)23)11-26-20(9-14-3-4-15(10-20)25-14)13-2-6-17(22)19(24)8-13/h1-2,5-8,14-15,25H,3-4,9-11H2
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4.70n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359601
PNG
(CHEMBL1927879)
Show SMILES Fc1ccc(CN2[C@H]3CC[C@@H]2C\C(C3)=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |r,THB:5:6:13.12.11:9.8|
Show InChI InChI=1S/C29H28F3NO/c30-24-7-1-20(2-8-24)19-33-27-13-14-28(33)18-21(17-27)15-16-34-29(22-3-9-25(31)10-4-22)23-5-11-26(32)12-6-23/h1-12,15,27-29H,13-14,16-19H2/b21-15-/t27-,28+/m0/s1
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4.90n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359605
PNG
(CHEMBL1927883)
Show SMILES Cc1ccc(CN2[C@H]3CC[C@@H]2C\C(C3)=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |r,THB:5:6:13.12.11:9.8|
Show InChI InChI=1S/C30H31F2NO/c1-21-2-4-22(5-3-21)20-33-28-14-15-29(33)19-23(18-28)16-17-34-30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h2-13,16,28-30H,14-15,17-20H2,1H3/b23-16-/t28-,29+/m0/s1
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6.10n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303311
PNG
(3-alpha-(4-Chlorophenyl)methoxy-3-beta-phenyl-nort...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccccc2)cc1 |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)14-23-20(16-4-2-1-3-5-16)12-18-10-11-19(13-20)22-18/h1-9,18-19,22H,10-14H2
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6.10n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064478
PNG
(ALDICARB)
Show SMILES CNC(=O)O\N=C\C(C)(C)SC
Show InChI InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+
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6.5n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359600
PNG
(CHEMBL1927878)
Show SMILES Fc1ccc(CN2[C@H]3CC[C@@H]2C\C(C3)=C/COC(c2ccccc2)c2ccccc2)cc1 |r,THB:5:6:13.12.11:9.8|
Show InChI InChI=1S/C29H30FNO/c30-26-13-11-22(12-14-26)21-31-27-15-16-28(31)20-23(19-27)17-18-32-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17,27-29H,15-16,18-21H2/b23-17-/t27-,28+/m0/s1
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7n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064607
PNG
(CHEMBL3401240)
Show SMILES CN(C)C(=O)Oc1cc(CCC2CCC2)on1
Show InChI InChI=1S/C12H18N2O3/c1-14(2)12(15)16-11-8-10(17-13-11)7-6-9-4-3-5-9/h8-9H,3-7H2,1-2H3
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7.20n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359602
PNG
(CHEMBL1927880)
Show SMILES Clc1ccc(CN2[C@H]3CC[C@@H]2C\C(C3)=C/COC(c2ccccc2)c2ccccc2)cc1 |r,THB:5:6:13.12.11:9.8|
Show InChI InChI=1S/C29H30ClNO/c30-26-13-11-22(12-14-26)21-31-27-15-16-28(31)20-23(19-27)17-18-32-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17,27-29H,15-16,18-21H2/b23-17-/t27-,28+/m0/s1
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7.60n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359609
PNG
(CHEMBL1927867)
Show SMILES Fc1ccc(cc1)C(OC\C=C1\C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccc(F)cc1 |r,THB:19:18:12.11.17:15.14|
Show InChI InChI=1S/C29H29F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,16,27-29H,14-15,17-20H2/b22-16-/t27-,28+/m0/s1
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7.90n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064606
PNG
(CHEMBL3401239)
Show SMILES CN(C)C(=O)Oc1cc(CCC2CC2)on1
Show InChI InChI=1S/C11H16N2O3/c1-13(2)11(14)15-10-7-9(16-12-10)6-5-8-3-4-8/h7-8H,3-6H2,1-2H3
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8.30n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50303315
PNG
(3-alpha-(4-Dichlorophenyl)methoxy-3-beta-(4-chloro...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccc(Cl)c(Cl)c2)cc1 |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H20Cl3NO/c21-15-4-1-13(2-5-15)12-25-20(10-16-6-7-17(11-20)24-16)14-3-8-18(22)19(23)9-14/h1-5,8-9,16-17,24H,6-7,10-12H2
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8.5n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064513
PNG
(CHEMBL3401233)
Show SMILES CCC(CC)c1cc(OC(=O)N(C)C)no1
Show InChI InChI=1S/C11H18N2O3/c1-5-8(6-2)9-7-10(12-16-9)15-11(14)13(3)4/h7-8H,5-6H2,1-4H3
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9n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064611
PNG
(CHEMBL3403721)
Show SMILES CCCC(C)c1cc(OC(=O)N(C)CC)no1
Show InChI InChI=1/C12H20N2O3/c1-5-7-9(3)10-8-11(13-17-10)16-12(15)14(4)6-2/h8-9H,5-7H2,1-4H3
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9.10n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064608
PNG
(CHEMBL3403720)
Show SMILES CN(C)C(=O)Oc1cc(CCC2CCCC2)on1
Show InChI InChI=1S/C13H20N2O3/c1-15(2)13(16)17-12-9-11(18-14-12)8-7-10-5-3-4-6-10/h9-10H,3-8H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359604
PNG
(CHEMBL1927882)
Show SMILES Cc1ccc(CN2[C@H]3CC[C@@H]2C\C(C3)=C/COC(c2ccccc2)c2ccccc2)cc1 |r,THB:5:6:13.12.11:9.8|
Show InChI InChI=1S/C30H33NO/c1-23-12-14-24(15-13-23)22-31-28-16-17-29(31)21-25(20-28)18-19-32-30(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-15,18,28-30H,16-17,19-22H2,1H3/b25-18-/t28-,29+/m0/s1
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13n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50303312
PNG
(3-alpha-(4-Dichlorophenyl)methoxy-3-beta-phenyl-no...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccccc2)cc1Cl |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H21Cl2NO/c21-18-9-6-14(10-19(18)22)13-24-20(15-4-2-1-3-5-15)11-16-7-8-17(12-20)23-16/h1-6,9-10,16-17,23H,7-8,11-13H2
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16n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from DAT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50303309
PNG
(3-(3,4-dichlorophenyl)-2-nortropene | CHEMBL578130)
Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2 |t:9,TLB:4:8:15:12.11|
Show InChI InChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
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16n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from DAT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064617
PNG
(CHEBI:34938 | PROPOXUR | Propoxur)
Show SMILES CNC(=O)Oc1ccccc1OC(C)C
Show InChI InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
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17n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359608
PNG
(CHEMBL1927861)
Show SMILES CN1[C@H]2CC[C@@H]1C\C(C2)=C/COC(c1ccc(F)cc1)c1ccc(F)cc1 |r,THB:0:1:8.7.6:4.3|
Show InChI InChI=1S/C23H25F2NO/c1-26-21-10-11-22(26)15-16(14-21)12-13-27-23(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,12,21-23H,10-11,13-15H2,1H3/b16-12-/t21-,22+/m0/s1
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19n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50303309
PNG
(3-(3,4-dichlorophenyl)-2-nortropene | CHEMBL578130)
Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2 |t:9,TLB:4:8:15:12.11|
Show InChI InChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
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20n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359598
PNG
(CHEMBL1927873)
Show SMILES Fc1ccc(cc1)C(OC\C=C1\C[C@@H]2CC[C@H](C1)N2CC=C)c1ccc(F)cc1 |r,THB:19:18:12.11.17:15.14|
Show InChI InChI=1S/C25H27F2NO/c1-2-14-28-23-11-12-24(28)17-18(16-23)13-15-29-25(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h2-10,13,23-25H,1,11-12,14-17H2/b18-13-/t23-,24+/m0/s1
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21n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50303311
PNG
(3-alpha-(4-Chlorophenyl)methoxy-3-beta-phenyl-nort...)
Show SMILES Clc1ccc(COC2(CC3CCC(C2)N3)c2ccccc2)cc1 |TLB:6:7:14:10.11,THB:15:7:14:10.11|
Show InChI InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)14-23-20(16-4-2-1-3-5-16)12-18-10-11-19(13-20)22-18/h1-9,18-19,22H,10-14H2
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22n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from DAT in rat brain


Bioorg Med Chem Lett 19: 6865-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.087
BindingDB Entry DOI: 10.7270/Q24T6K9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064490
PNG
(CHEMBL3401217)
Show SMILES CN(C)C(=O)n1oc(CC(C)(C)C)cc1=O
Show InChI InChI=1S/C11H18N2O3/c1-11(2,3)7-8-6-9(14)13(16-8)10(15)12(4)5/h6H,7H2,1-5H3
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26n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064504
PNG
(CHEMBL3401226)
Show SMILES CCCC(C)c1cc(=O)n(o1)C(=O)N1CCOCC1
Show InChI InChI=1/C13H20N2O4/c1-3-4-10(2)11-9-12(16)15(19-11)13(17)14-5-7-18-8-6-14/h9-10H,3-8H2,1-2H3
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26n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50064488
PNG
(CHEMBL3401215)
Show SMILES CC(C)Cc1cc(=O)n(o1)C(=O)N(C)C
Show InChI InChI=1S/C10H16N2O3/c1-7(2)5-8-6-9(13)12(15-8)10(14)11(3)4/h6-7H,5H2,1-4H3
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31n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359596
PNG
(CHEMBL1927869)
Show SMILES CCN1[C@H]2CC[C@@H]1C\C(C2)=C/COC(c1ccc(F)cc1)c1ccc(F)cc1 |r,THB:1:2:9.8.7:5.4|
Show InChI InChI=1S/C24H27F2NO/c1-2-27-22-11-12-23(27)16-17(15-22)13-14-28-24(18-3-7-20(25)8-4-18)19-5-9-21(26)10-6-19/h3-10,13,22-24H,2,11-12,14-16H2,1H3/b17-13-/t22-,23+/m0/s1
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40n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359597
PNG
(CHEMBL1927871)
Show SMILES CCCN1[C@H]2CC[C@@H]1C\C(C2)=C/COC(c1ccc(F)cc1)c1ccc(F)cc1 |r,THB:2:3:10.9.8:6.5|
Show InChI InChI=1S/C25H29F2NO/c1-2-14-28-23-11-12-24(28)17-18(16-23)13-15-29-25(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,13,23-25H,2,11-12,14-17H2,1H3/b18-13-/t23-,24+/m0/s1
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41n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50359606
PNG
(CHEMBL1927866)
Show SMILES C(OC(c1ccccc1)c1ccccc1)\C=C1\C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 |r,THB:24:23:17.16.22:20.19|
Show InChI InChI=1S/C29H31NO/c1-4-10-23(11-5-1)22-30-27-16-17-28(30)21-24(20-27)18-19-31-29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,27-29H,16-17,19-22H2/b24-18-/t27-,28+/m0/s1
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48n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting


Bioorg Med Chem 19: 7551-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.028
BindingDB Entry DOI: 10.7270/Q2XP75CJ
More data for this
Ligand-Target Pair
PKA


(RAT)
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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50n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 316: 869-74 (2006)


Article DOI: 10.1124/jpet.105.097303
BindingDB Entry DOI: 10.7270/Q2PN9464
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50064512
PNG
(CHEMBL3401232)
Show SMILES CCCC(C)c1cc(OC(=O)N(C)C)no1
Show InChI InChI=1/C11H18N2O3/c1-5-6-8(2)9-7-10(12-16-9)15-11(14)13(3)4/h7-8H,5-6H2,1-4H3
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51n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Bioorg Med Chem 23: 1321-40 (2015)


Article DOI: 10.1016/j.bmc.2015.01.026
BindingDB Entry DOI: 10.7270/Q2VD715T
More data for this
Ligand-Target Pair
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