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Compile Data Set for Download or QSAR

Found 699 hits with Last Name = 'deecher' and Initial = 'dc'   
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35226
PNG
((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
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0.300 -56.5n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35255
PNG
(2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-t...)
Show SMILES CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12 |t:6|
Show InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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0.600 -54.8n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 54: 6824-31 (2011)


Article DOI: 10.1021/jm200733r
BindingDB Entry DOI: 10.7270/Q2XD1227
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050482
PNG
(10-Amino-9-methoxymethyl-1-methyl-tricyclo[7.3.1.0...)
Show SMILES COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2 |THB:10:11:18:16.14.15,17:16:18:11.5.4|
Show InChI InChI=1S/C16H23NO2/c1-15-6-5-14(17)16(9-15,10-19-2)8-11-3-4-12(18)7-13(11)15/h3-4,7,14,18H,5-6,8-10,17H2,1-2H3
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2.29n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050482
PNG
(10-Amino-9-methoxymethyl-1-methyl-tricyclo[7.3.1.0...)
Show SMILES COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2 |THB:10:11:18:16.14.15,17:16:18:11.5.4|
Show InChI InChI=1S/C16H23NO2/c1-15-6-5-14(17)16(9-15,10-19-2)8-11-3-4-12(18)7-13(11)15/h3-4,7,14,18H,5-6,8-10,17H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35256
PNG
((S)-mianserin | Lerivon | MIANSERIN | MIANSERIN (+...)
Show SMILES [H][C@]12CN(C)CCN1c1ccccc1Cc1ccccc21 |r|
Show InChI InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1
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3n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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3.40n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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3.90n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22417
PNG
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)
Show SMILES CNCCC(Oc1ccccc1OC)c1ccccc1
Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
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6 -48.8n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
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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7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35230
PNG
(indole, 14)
Show SMILES CNC[C@@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc12 |r|
Show InChI InChI=1S/C19H22N2O/c1-14-13-21(17-11-7-6-10-16(14)17)19(18(22)12-20-2)15-8-4-3-5-9-15/h3-11,13,18-20,22H,12H2,1-2H3/t18-,19+/m1/s1
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9 -47.8n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
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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10.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35228
PNG
(CHEMBL21731 | Dibencycladine | Ludiomil | maprotil...)
Show InChI InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
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12 -47.0n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35252
PNG
(3-(phenylsulfonyl)-1H-indole, 33b)
Show SMILES CC(C)NCCCc1cccc2[nH]cc(c12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H24N2O2S/c1-15(2)21-13-7-9-16-8-6-12-18-20(16)19(14-22-18)25(23,24)17-10-4-3-5-11-17/h3-6,8,10-12,14-15,21-22H,7,9,13H2,1-2H3
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13 -46.8 12n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243500
PNG
((-)-1-[(1S)-1-(3-Chlorophenyl)-2-(4-methylpiperazi...)
Show SMILES CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1 |r|
Show InChI InChI=1S/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3/t18-/m1/s1
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14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50050479
PNG
(3,9-dimethyl-3,5-diazatetracyclo[7.7.1.01,6.010,15...)
Show SMILES CN1CNC2CCC3(C)CC2(C1)Cc1ccc(O)cc31 |TLB:3:4:9:19.13.12,THB:18:19:9:4.6.5|
Show InChI InChI=1S/C17H24N2O/c1-16-6-5-15-17(9-16,10-19(2)11-18-15)8-12-3-4-13(20)7-14(12)16/h3-4,7,15,18,20H,5-6,8-11H2,1-2H3
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17n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 1 nM [3H]U69,593 at Opioid receptor kappa 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243503
PNG
((+)-1-[(1S)-1-(3-Chlorophenyl)-2-piperazin-1-yleth...)
Show SMILES OC1(CCCCC1)[C@H](CN1CCNCC1)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C18H27ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4-6,13,17,20,22H,1-3,7-12,14H2/t17-/m1/s1
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17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243501
PNG
(1-[1-(3-Chlorophenyl)-2-piperazin-1-ylethyl]cycloh...)
Show SMILES OC1(CCCCC1)C(CN1CCNCC1)c1cccc(Cl)c1
Show InChI InChI=1S/C18H27ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4-6,13,17,20,22H,1-3,7-12,14H2
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18n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1 |c:5|
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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18n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35245
PNG
(3-(phenylsulfonyl)-1H-indole, 18g)
Show SMILES O=S(=O)(c1c[nH]c2cccc(CCNC3CCCC3)c12)c1ccccc1
Show InChI InChI=1S/C21H24N2O2S/c24-26(25,18-10-2-1-3-11-18)20-15-23-19-12-6-7-16(21(19)20)13-14-22-17-8-4-5-9-17/h1-3,6-7,10-12,15,17,22-23H,4-5,8-9,13-14H2
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19n/a 31n/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050487
PNG
(10-Dimethylamino-9-methoxymethyl-1-methyl-tricyclo...)
Show SMILES COCC12Cc3ccc(O)cc3C(C)(CCC1N(C)C)C2 |THB:17:16:20:11.5.4,10:11:20:16.15.14|
Show InChI InChI=1S/C18H27NO2/c1-17-8-7-16(19(2)3)18(11-17,12-21-4)10-13-5-6-14(20)9-15(13)17/h5-6,9,16,20H,7-8,10-12H2,1-4H3
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19n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050487
PNG
(10-Dimethylamino-9-methoxymethyl-1-methyl-tricyclo...)
Show SMILES COCC12Cc3ccc(O)cc3C(C)(CCC1N(C)C)C2 |THB:17:16:20:11.5.4,10:11:20:16.15.14|
Show InChI InChI=1S/C18H27NO2/c1-17-8-7-16(19(2)3)18(11-17,12-21-4)10-13-5-6-14(20)9-15(13)17/h5-6,9,16,20H,7-8,10-12H2,1-4H3
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19.3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35251
PNG
(3-(phenylsulfonyl)-1H-indole, 33a)
Show SMILES CCN(C)CCCc1cccc2[nH]cc(c12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H24N2O2S/c1-3-22(2)14-8-10-16-9-7-13-18-20(16)19(15-21-18)25(23,24)17-11-5-4-6-12-17/h4-7,9,11-13,15,21H,3,8,10,14H2,1-2H3
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21 -45.6 29n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50010884
PNG
(1-(2-(dimethylamino)-1-(3-(trifluoromethyl)phenyl)...)
Show SMILES CN(C)CC(c1cccc(c1)C(F)(F)F)C1(O)CCCCC1
Show InChI InChI=1S/C17H24F3NO/c1-21(2)12-15(16(22)9-4-3-5-10-16)13-7-6-8-14(11-13)17(18,19)20/h6-8,11,15,22H,3-5,9-10,12H2,1-2H3
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21n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1 |c:5|
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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22.1n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant DAT expressed in CHO cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1 |c:5|
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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22.1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells


J Med Chem 54: 6824-31 (2011)


Article DOI: 10.1021/jm200733r
BindingDB Entry DOI: 10.7270/Q2XD1227
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35244
PNG
(3-(phenylsulfonyl)-1H-indole, 18f)
Show SMILES CC(C)NCCc1cccc2[nH]cc(c12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H22N2O2S/c1-14(2)20-12-11-15-7-6-10-17-19(15)18(13-21-17)24(22,23)16-8-4-3-5-9-16/h3-10,13-14,20-21H,11-12H2,1-2H3
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25 -45.1 51n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35247
PNG
(3-(phenylsulfonyl)-1H-indole, 18i)
Show SMILES O=S(=O)(c1c[nH]c2cccc(CCN3CCCCC3)c12)c1ccccc1
Show InChI InChI=1S/C21H24N2O2S/c24-26(25,18-9-3-1-4-10-18)20-16-22-19-11-7-8-17(21(19)20)12-15-23-13-5-2-6-14-23/h1,3-4,7-11,16,22H,2,5-6,12-15H2
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27 -44.9 47n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050479
PNG
(3,9-dimethyl-3,5-diazatetracyclo[7.7.1.01,6.010,15...)
Show SMILES CN1CNC2CCC3(C)CC2(C1)Cc1ccc(O)cc31 |TLB:3:4:9:19.13.12,THB:18:19:9:4.6.5|
Show InChI InChI=1S/C17H24N2O/c1-16-6-5-15-17(9-16,10-19(2)11-18-15)8-12-3-4-13(20)7-14(12)16/h3-4,7,15,18,20H,5-6,8-11H2,1-2H3
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27.7n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35232
PNG
(3-(phenylsulfonyl)-1H-indole, 18b)
Show SMILES CCN(C)CCc1cccc2[nH]cc(c12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H22N2O2S/c1-3-21(2)13-12-15-8-7-11-17-19(15)18(14-20-17)24(22,23)16-9-5-4-6-10-16/h4-11,14,20H,3,12-13H2,1-2H3
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28 -44.8 49n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35248
PNG
(3-(phenylsulfonyl)-1H-indole, 18j)
Show SMILES O=S(=O)(c1c[nH]c2cccc(CCN3CCCCCC3)c12)c1ccccc1
Show InChI InChI=1S/C22H26N2O2S/c25-27(26,19-10-4-3-5-11-19)21-17-23-20-12-8-9-18(22(20)21)13-16-24-14-6-1-2-7-15-24/h3-5,8-12,17,23H,1-2,6-7,13-16H2
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33n/a 69n/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050484
PNG
(10-Amino-9-hydroxymethyl-1-methyl-tricyclo[7.3.1.0...)
Show SMILES CC12CCC(N)C(CO)(Cc3ccc(O)cc13)C2 |THB:15:16:17:4.2.3,5:4:17:16.10.9|
Show InChI InChI=1S/C15H21NO2/c1-14-5-4-13(16)15(8-14,9-17)7-10-2-3-11(18)6-12(10)14/h2-3,6,13,17-18H,4-5,7-9,16H2,1H3
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40.6n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243464
PNG
((-)-1-[(1R)-1-(3-Chlorophenyl)-2-(dimethylamino)et...)
Show SMILES CN(C)C[C@@H](c1cccc(Cl)c1)C1(O)CCCCC1 |r|
Show InChI InChI=1S/C16H24ClNO/c1-18(2)12-15(13-7-6-8-14(17)11-13)16(19)9-4-3-5-10-16/h6-8,11,15,19H,3-5,9-10,12H2,1-2H3/t15-/m0/s1
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41n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050484
PNG
(10-Amino-9-hydroxymethyl-1-methyl-tricyclo[7.3.1.0...)
Show SMILES CC12CCC(N)C(CO)(Cc3ccc(O)cc13)C2 |THB:15:16:17:4.2.3,5:4:17:16.10.9|
Show InChI InChI=1S/C15H21NO2/c1-14-5-4-13(16)15(8-14,9-17)7-10-2-3-11(18)6-12(10)14/h2-3,6,13,17-18H,4-5,7-9,16H2,1H3
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41n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50050480
PNG
(9-Hydroxymethyl-1-methyl-10-methylamino-tricyclo[7...)
Show SMILES CNC1CCC2(C)CC1(CO)Cc1ccc(O)cc21 |TLB:1:2:7:18.12.11,THB:17:18:7:2.4.3|
Show InChI InChI=1S/C16H23NO2/c1-15-6-5-14(17-2)16(9-15,10-18)8-11-3-4-12(19)7-13(11)15/h3-4,7,14,17-19H,5-6,8-10H2,1-2H3
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42n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35231
PNG
(3-(phenylsulfonyl)-1H-indole, 18a)
Show SMILES CN(C)CCc1cccc2[nH]cc(c12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H20N2O2S/c1-20(2)12-11-14-7-6-10-16-18(14)17(13-19-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19H,11-12H2,1-2H3
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45 -43.6 80n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50243501
PNG
(1-[1-(3-Chlorophenyl)-2-piperazin-1-ylethyl]cycloh...)
Show SMILES OC1(CCCCC1)C(CN1CCNCC1)c1cccc(Cl)c1
Show InChI InChI=1S/C18H27ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4-6,13,17,20,22H,1-3,7-12,14H2
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45n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant dopamine transporter expressed in CHO cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35250
PNG
(3-(phenylsulfonyl)-1H-indole, 18l)
Show SMILES CC1CCCN(CCc2cccc3[nH]cc(c23)S(=O)(=O)c2ccccc2)C1
Show InChI InChI=1S/C22H26N2O2S/c1-17-7-6-13-24(16-17)14-12-18-8-5-11-20-22(18)21(15-23-20)27(25,26)19-9-3-2-4-10-19/h2-5,8-11,15,17,23H,6-7,12-14,16H2,1H3
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46n/a 57n/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243468
PNG
(1-[1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)et...)
Show SMILES CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1
Show InChI InChI=1S/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3
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46n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM86748
PNG
(CAS_386750-22-7 | DESVENLAFAXINE | Desvenlafaxine ...)
Show SMILES CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
Show InChI InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
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47.3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 318: 657-65 (2006)


Article DOI: 10.1124/jpet.106.103382
BindingDB Entry DOI: 10.7270/Q2SF2TRS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50242927
PNG
((-)-1-{(1S)-2-(4-Methylpiperazin-1-yl)-1-[3-(trifl...)
Show SMILES CN1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1 |r|
Show InChI InChI=1S/C20H29F3N2O2/c1-24-10-12-25(13-11-24)15-18(19(26)8-3-2-4-9-19)16-6-5-7-17(14-16)27-20(21,22)23/h5-7,14,18,26H,2-4,8-13,15H2,1H3/t18-/m1/s1
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50n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50050481
PNG
(10-Amino-1-methyl-9-methylaminomethyl-tricyclo[7.3...)
Show SMILES CNCC12Cc3ccc(O)cc3C(C)(CCC1N)C2 |THB:10:11:18:16.14.15,17:16:18:11.5.4|
Show InChI InChI=1S/C16H24N2O/c1-15-6-5-14(17)16(9-15,10-18-2)8-11-3-4-12(19)7-13(11)15/h3-4,7,14,18-19H,5-6,8-10,17H2,1-2H3
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52n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity of the compound was evaluated by inhibition of the binding of 1 nM [3H]U69,593 at Opioid receptor kappa 1 binding site


J Med Chem 39: 1956-66 (1996)


Article DOI: 10.1021/jm950817g
BindingDB Entry DOI: 10.7270/Q2CC0ZR8
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50243468
PNG
(1-[1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)et...)
Show SMILES CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1
Show InChI InChI=1S/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3
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53n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant dopamine transporter expressed in CHO cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
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