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Compile Data Set for Download or QSAR

Found 275 hits with Last Name = 'miller' and Initial = 'dk'   
Target
(Institution)
LigandTarget
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
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50054820
PNG
(Methyllycaconitine | [(1S,4S,5R,6S,8R,9R,13S,16S,1...)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22?,24+,25+,27?,28+,29?,30+,33?,34+,35-,36+,37+/m1/s1
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0.640n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50107863
PNG
((-)-cytisine | (1R,9R)-7,11-diazatricyclo[7.3.1.0~...)
Show SMILES O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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1.10n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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1.10n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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PubMed
5.30n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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11n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

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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13n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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18n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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41n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50171941
PNG
((2R,6S)-1-Methyl-2,6-bis-((E)-styryl)-piperidine |...)
Show SMILES CN1[C@@H](CCC[C@@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C22H25N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,15-18,21-22H,8,13-14H2,1H3/b17-15+,18-16+/t21-,22+
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43n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50192903
PNG
(8R-hydroxylobel-9-ene | CHEMBL425617)
Show SMILES CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1\C=C\c1ccccc1
Show InChI InChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,15-16,20-22,24H,8,13-14,17H2,1H3/b16-15+/t20-,21+,22+/m0/s1
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44n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50107863
PNG
((-)-cytisine | (1R,9R)-7,11-diazatricyclo[7.3.1.0~...)
Show SMILES O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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44n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50080827
PNG
((2R,6S)-1-Methyl-2,6-diphenethyl-piperidine | (2S,...)
Show SMILES CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
Show InChI InChI=1S/C22H29N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-18H2,1H3/t21-,22+
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97n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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154n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50171941
PNG
((2R,6S)-1-Methyl-2,6-bis-((E)-styryl)-piperidine |...)
Show SMILES CN1[C@@H](CCC[C@@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C22H25N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,15-18,21-22H,8,13-14H2,1H3/b17-15+,18-16+/t21-,22+
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277n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM86207
PNG
(CAS_50-36-2 | COCAINE | NSC_446220)
Show SMILES COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
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469n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50080827
PNG
((2R,6S)-1-Methyl-2,6-diphenethyl-piperidine | (2S,...)
Show SMILES CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
Show InChI InChI=1S/C22H29N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-18H2,1H3/t21-,22+
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530n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50054820
PNG
(Methyllycaconitine | [(1S,4S,5R,6S,8R,9R,13S,16S,1...)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22?,24+,25+,27?,28+,29?,30+,33?,34+,35-,36+,37+/m1/s1
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567n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens)
BDBM50171947
PNG
((2R,6S)-1-Methyl-2,6-bis-(2-naphthalen-1-yl-ethyl)...)
Show SMILES CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
Show InChI InChI=1S/C30H33N/c1-31-27(21-19-25-13-6-11-23-9-2-4-17-29(23)25)15-8-16-28(31)22-20-26-14-7-12-24-10-3-5-18-30(24)26/h2-7,9-14,17-18,27-28H,8,15-16,19-22H2,1H3/t27-,28+
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630n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity to VMAT2 receptor


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50192903
PNG
(8R-hydroxylobel-9-ene | CHEMBL425617)
Show SMILES CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1\C=C\c1ccccc1
Show InChI InChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,15-16,20-22,24H,8,13-14,17H2,1H3/b16-15+/t20-,21+,22+/m0/s1
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860n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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960n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens)
BDBM50080827
PNG
((2R,6S)-1-Methyl-2,6-diphenethyl-piperidine | (2S,...)
Show SMILES CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
Show InChI InChI=1S/C22H29N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-18H2,1H3/t21-,22+
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970n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity to VMAT2 receptor


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50309686
PNG
((2S,6S,2R)-2-[6-(2-Isobutyryloxy-2-phenylethyl)-1-...)
Show SMILES CC(C)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C26H33NO3/c1-19(2)26(29)30-25(21-13-8-5-9-14-21)18-23-16-10-15-22(27(23)3)17-24(28)20-11-6-4-7-12-20/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t22-,23+,25+/m1/s1
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1.06E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50107863
PNG
((-)-cytisine | (1R,9R)-7,11-diazatricyclo[7.3.1.0~...)
Show SMILES O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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1.37E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50309685
PNG
((2S,6S,2R)-2-[6-(2-Toluyloxy-2-phenylethyl)-1-meth...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2ccc(C)cc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C30H33NO3/c1-22-16-18-25(19-17-22)30(33)34-29(24-12-7-4-8-13-24)21-27-15-9-14-26(31(27)2)20-28(32)23-10-5-3-6-11-23/h3-8,10-13,16-19,26-27,29H,9,14-15,20-21H2,1-2H3/t26-,27+,29+/m1/s1
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1.51E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309687
PNG
((2S,6S,2R)-2-[6-(2-Benzoyloxy-2-phenylethyl)-1-met...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C29H31NO3/c1-30-25(20-27(31)22-12-5-2-6-13-22)18-11-19-26(30)21-28(23-14-7-3-8-15-23)33-29(32)24-16-9-4-10-17-24/h2-10,12-17,25-26,28H,11,18-21H2,1H3/t25-,26+,28+/m1/s1
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1.53E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309685
PNG
((2S,6S,2R)-2-[6-(2-Toluyloxy-2-phenylethyl)-1-meth...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2ccc(C)cc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C30H33NO3/c1-22-16-18-25(19-17-22)30(33)34-29(24-12-7-4-8-13-24)21-27-15-9-14-26(31(27)2)20-28(32)23-10-5-3-6-11-23/h3-8,10-13,16-19,26-27,29H,9,14-15,20-21H2,1-2H3/t26-,27+,29+/m1/s1
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1.76E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50080827
PNG
((2R,6S)-1-Methyl-2,6-diphenethyl-piperidine | (2S,...)
Show SMILES CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
Show InChI InChI=1S/C22H29N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-18H2,1H3/t21-,22+
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1.80E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50047021
PNG
(2-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2...)
Show SMILES CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3
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1.87E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50171941
PNG
((2R,6S)-1-Methyl-2,6-bis-((E)-styryl)-piperidine |...)
Show SMILES CN1[C@@H](CCC[C@@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C22H25N/c1-23-21(17-15-19-9-4-2-5-10-19)13-8-14-22(23)18-16-20-11-6-3-7-12-20/h2-7,9-12,15-18,21-22H,8,13-14H2,1H3/b17-15+,18-16+/t21-,22+
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1.89E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309684
PNG
((2S,6S,2R)-2-[6-(2-Butylsulfonyloxy-2-phenylethyl)...)
Show SMILES CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C26H35NO4S/c1-3-4-18-32(29,30)31-26(22-14-9-6-10-15-22)20-24-17-11-16-23(27(24)2)19-25(28)21-12-7-5-8-13-21/h5-10,12-15,23-24,26H,3-4,11,16-20H2,1-2H3/t23-,24+,26+/m1/s1
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1.98E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50309688
PNG
((2S,6S,2R)-2-[6-(2-Anisoyloxy-2-phenylethyl)-1-met...)
Show SMILES COc1ccc(cc1)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C30H33NO4/c1-31-25(20-28(32)22-10-5-3-6-11-22)14-9-15-26(31)21-29(23-12-7-4-8-13-23)35-30(33)24-16-18-27(34-2)19-17-24/h3-8,10-13,16-19,25-26,29H,9,14-15,20-21H2,1-2H3/t25-,26+,29+/m1/s1
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2.04E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50309685
PNG
((2S,6S,2R)-2-[6-(2-Toluyloxy-2-phenylethyl)-1-meth...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2ccc(C)cc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C30H33NO3/c1-22-16-18-25(19-17-22)30(33)34-29(24-12-7-4-8-13-24)21-27-15-9-14-26(31(27)2)20-28(32)23-10-5-3-6-11-23/h3-8,10-13,16-19,26-27,29H,9,14-15,20-21H2,1-2H3/t26-,27+,29+/m1/s1
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2.06E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50309687
PNG
((2S,6S,2R)-2-[6-(2-Benzoyloxy-2-phenylethyl)-1-met...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C29H31NO3/c1-30-25(20-27(31)22-12-5-2-6-13-22)18-11-19-26(30)21-28(23-14-7-3-8-15-23)33-29(32)24-16-9-4-10-17-24/h2-10,12-17,25-26,28H,11,18-21H2,1H3/t25-,26+,28+/m1/s1
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2.07E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309672
PNG
((2S,6S,2R)-2-[6-(2-Isopropylsulfonyloxy-2-phenylet...)
Show SMILES CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C25H33NO4S/c1-19(2)31(28,29)30-25(21-13-8-5-9-14-21)18-23-16-10-15-22(26(23)3)17-24(27)20-11-6-4-7-12-20/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t22-,23+,25+/m1/s1
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2.09E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50309687
PNG
((2S,6S,2R)-2-[6-(2-Benzoyloxy-2-phenylethyl)-1-met...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C29H31NO3/c1-30-25(20-27(31)22-12-5-2-6-13-22)18-11-19-26(30)21-28(23-14-7-3-8-15-23)33-29(32)24-16-9-4-10-17-24/h2-10,12-17,25-26,28H,11,18-21H2,1H3/t25-,26+,28+/m1/s1
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2.31E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50309686
PNG
((2S,6S,2R)-2-[6-(2-Isobutyryloxy-2-phenylethyl)-1-...)
Show SMILES CC(C)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C26H33NO3/c1-19(2)26(29)30-25(21-13-8-5-9-14-21)18-23-16-10-15-22(27(23)3)17-24(28)20-11-6-4-7-12-20/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t22-,23+,25+/m1/s1
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2.38E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM86207
PNG
(CAS_50-36-2 | COCAINE | NSC_446220)
Show SMILES COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
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2.42E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 1035-45 (2004)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309673
PNG
((2S,6S,2R)-2-[6-(2-(2-Naphthalene)-sulfonyloxy-2-p...)
Show SMILES CN1[C@H](C[C@H](OS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C32H33NO4S/c1-33-28(22-31(34)25-12-4-2-5-13-25)17-10-18-29(33)23-32(26-14-6-3-7-15-26)37-38(35,36)30-20-19-24-11-8-9-16-27(24)21-30/h2-9,11-16,19-21,28-29,32H,10,17-18,22-23H2,1H3/t28-,29+,32+/m1/s1
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2.48E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309686
PNG
((2S,6S,2R)-2-[6-(2-Isobutyryloxy-2-phenylethyl)-1-...)
Show SMILES CC(C)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C26H33NO3/c1-19(2)26(29)30-25(21-13-8-5-9-14-21)18-23-16-10-15-22(27(23)3)17-24(28)20-11-6-4-7-12-20/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t22-,23+,25+/m1/s1
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2.61E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Synaptic vesicular amine transporter


(Homo sapiens)
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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2.76E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity to VMAT2 receptor


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50054820
PNG
(Methyllycaconitine | [(1S,4S,5R,6S,8R,9R,13S,16S,1...)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22?,24+,25+,27?,28+,29?,30+,33?,34+,35-,36+,37+/m1/s1
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2.90E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by PDSP Ki Database




J Pharmacol Exp Ther 302: 687-95 (2002)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309688
PNG
((2S,6S,2R)-2-[6-(2-Anisoyloxy-2-phenylethyl)-1-met...)
Show SMILES COc1ccc(cc1)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C30H33NO4/c1-31-25(20-28(32)22-10-5-3-6-11-22)14-9-15-26(31)21-29(23-12-7-4-8-13-23)35-30(33)24-16-18-27(34-2)19-17-24/h3-8,10-13,16-19,25-26,29H,9,14-15,20-21H2,1-2H3/t25-,26+,29+/m1/s1
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2.98E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309683
PNG
((2S,6S,2R)-2-[6-(2-p-Fluoro-benzenesulfonyloxy-2-p...)
Show SMILES CN1[C@H](C[C@H](OS(=O)(=O)c2ccc(F)cc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C28H30FNO4S/c1-30-24(19-27(31)21-9-4-2-5-10-21)13-8-14-25(30)20-28(22-11-6-3-7-12-22)34-35(32,33)26-17-15-23(29)16-18-26/h2-7,9-12,15-18,24-25,28H,8,13-14,19-20H2,1H3/t24-,25+,28+/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50309671
PNG
((2S,6S,2R)-2-[6-(2-(2-Thiophen)-carboxyl-2-phenyle...)
Show SMILES CN1[C@H](C[C@H](OC(=O)c2cccs2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C27H29NO3S/c1-28-22(18-24(29)20-10-4-2-5-11-20)14-8-15-23(28)19-25(21-12-6-3-7-13-21)31-27(30)26-16-9-17-32-26/h2-7,9-13,16-17,22-23,25H,8,14-15,18-19H2,1H3/t22-,23+,25+/m1/s1
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3.02E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309670
PNG
((2S,6S,2R)-2-[6-(2-p-Chloro-benzenesulfonyloxy-2-p...)
Show SMILES CN1[C@H](C[C@H](OS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C28H30ClNO4S/c1-30-24(19-27(31)21-9-4-2-5-10-21)13-8-14-25(30)20-28(22-11-6-3-7-12-22)34-35(32,33)26-17-15-23(29)16-18-26/h2-7,9-12,15-18,24-25,28H,8,13-14,19-20H2,1H3/t24-,25+,28+/m1/s1
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3.24E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309682
PNG
((2S,6S,2R)-2-[6-(2-Butyryloxy-2-phenylethyl)-1-met...)
Show SMILES CCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C26H33NO3/c1-3-11-26(29)30-25(21-14-8-5-9-15-21)19-23-17-10-16-22(27(23)2)18-24(28)20-12-6-4-7-13-20/h4-9,12-15,22-23,25H,3,10-11,16-19H2,1-2H3/t22-,23+,25+/m1/s1
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3.38E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309674
PNG
((2S,6S,2R)-2-[6-(2-Benzenesulfonyloxy-2-phenylethy...)
Show SMILES CN1[C@H](C[C@H](OS(=O)(=O)c2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C28H31NO4S/c1-29-24(20-27(30)22-12-5-2-6-13-22)16-11-17-25(29)21-28(23-14-7-3-8-15-23)33-34(31,32)26-18-9-4-10-19-26/h2-10,12-15,18-19,24-25,28H,11,16-17,20-21H2,1H3/t24-,25+,28+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50309688
PNG
((2S,6S,2R)-2-[6-(2-Anisoyloxy-2-phenylethyl)-1-met...)
Show SMILES COc1ccc(cc1)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1
Show InChI InChI=1S/C30H33NO4/c1-31-25(20-28(32)22-10-5-3-6-11-22)14-9-15-26(31)21-29(23-12-7-4-8-13-23)35-30(33)24-16-18-27(34-2)19-17-24/h3-8,10-13,16-19,25-26,29H,9,14-15,20-21H2,1-2H3/t25-,26+,29+/m1/s1
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3.80E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50309676
PNG
((2S,6S,2R)-2-[6-(2-Benzylsulfonyloxy-2-phenylethyl...)
Show SMILES CN1[C@H](C[C@H](OS(=O)(=O)Cc2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C29H33NO4S/c1-30-26(20-28(31)24-14-7-3-8-15-24)18-11-19-27(30)21-29(25-16-9-4-10-17-25)34-35(32,33)22-23-12-5-2-6-13-23/h2-10,12-17,26-27,29H,11,18-22H2,1H3/t26-,27+,29+/m1/s1
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3.98E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry


Bioorg Med Chem 18: 640-9 (2010)

More data for this
Ligand-Target Pair
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