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Compile Data Set for Download or QSAR

Found 382 hits with Last Name = 'white' and Initial = 't'   
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))
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
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
Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50443776
PNG
(CHEMBL3092836)
Show SMILES O=C(N1CCOCC1)N1CCC(CC1)Oc1ccc2CCN(CCc2c1)C1CCC1
Show InChI InChI=1S/C24H35N3O3/c28-24(27-14-16-29-17-15-27)26-12-8-22(9-13-26)30-23-5-4-19-6-10-25(21-2-1-3-21)11-7-20(19)18-23/h4-5,18,21-22H,1-3,6-17H2
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13n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]R-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortical membranes after 45 mins by liquid scintillation spect...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
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 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



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to human recombinant DAT expressed in CHO cells by scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443783
PNG
(CHEMBL3094114)
Show SMILES C(Oc1ccc2CCN(CC3CC3)CCc2c1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443787
PNG
(CHEMBL3094214)
Show SMILES C(COc1ccc2CCN(CCc2c1)c1ccccc1)CN1CCCCC1
Show InChI InChI=1S/C24H32N2O/c1-3-8-23(9-4-1)26-17-12-21-10-11-24(20-22(21)13-18-26)27-19-7-16-25-14-5-2-6-15-25/h1,3-4,8-11,20H,2,5-7,12-19H2
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443789
PNG
(CHEMBL3094130)
Show SMILES C(COc1ccc2CCNCCc2c1)CN1CCCCC1
Show InChI InChI=1S/C18H28N2O/c1-2-11-20(12-3-1)13-4-14-21-18-6-5-16-7-9-19-10-8-17(16)15-18/h5-6,15,19H,1-4,7-14H2
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1.26E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443785
PNG
(CHEMBL3094216)
Show SMILES C(COc1ccc2CCN(CC3CCCO3)CCc2c1)CN1CCCCC1
Show InChI InChI=1S/C23H36N2O2/c1-2-11-24(12-3-1)13-5-17-26-22-8-7-20-9-14-25(15-10-21(20)18-22)19-23-6-4-16-27-23/h7-8,18,23H,1-6,9-17,19H2
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2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443786
PNG
(CHEMBL3094215)
Show SMILES C(COc1ccc2CCN(CC3CC3)CCc2c1)CN1CCCCC1
Show InChI InChI=1S/C22H34N2O/c1-2-11-23(12-3-1)13-4-16-25-22-8-7-20-9-14-24(18-19-5-6-19)15-10-21(20)17-22/h7-8,17,19H,1-6,9-16,18H2
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2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443784
PNG
(CHEMBL3094217)
Show SMILES C(CN1CCCCC1)Oc1ccc2CCN(CC3CC3)CCc2c1
Show InChI InChI=1S/C21H32N2O/c1-2-10-22(11-3-1)14-15-24-21-7-6-19-8-12-23(17-18-4-5-18)13-9-20(19)16-21/h6-7,16,18H,1-5,8-15,17H2
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>2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM27213
PNG
(4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imi...)
Show SMILES O=C(C1CC1)c1ccc(OCCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443788
PNG
(CHEMBL3094213)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2CCNCCc2c1
Show InChI InChI=1S/C18H28N2O/c1-14(2)20-11-7-17(8-12-20)21-18-4-3-15-5-9-19-10-6-16(15)13-18/h3-4,13-14,17,19H,5-12H2,1-2H3
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50443790
PNG
(CHEMBL3094128)
Show SMILES O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C27H35N3O4/c31-27(22-7-10-25-26(17-22)34-20-33-25)28-23-11-15-30(19-23)18-21-5-8-24(9-6-21)32-16-4-14-29-12-2-1-3-13-29/h5-10,17,23H,1-4,11-16,18-20H2,(H,28,31)/t23-/m0/s1
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR ass...


Bioorg Med Chem Lett 23: 6897-901 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.089
BindingDB Entry DOI: 10.7270/Q2HM59X6
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 1n/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))
BDBM50319577
PNG
(3-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiad...)
Show SMILES CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C16H18FN3O2S/c1-18-11-6-12-19-15-9-4-5-10-16(15)20(23(19,21)22)14-8-3-2-7-13(14)17/h2-5,7-10,18H,6,11-12H2,1H3
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n/an/a 1n/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))
BDBM50319582
PNG
(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiad...)
Show SMILES CNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19H,6-7,12-13H2,1H3
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n/an/a 1.10n/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))
BDBM50307460
PNG
((1S,2R)-1-(7-Fluoro-3,3-dimethyl-2,3-dihydro-1H-in...)
Show SMILES CNC[C@@H](O)[C@@H](N1CC(C)(C)c2cccc(F)c12)c1cccc(F)c1 |r|
Show InChI InChI=1S/C20H24F2N2O/c1-20(2)12-24(19-15(20)8-5-9-16(19)22)18(17(25)11-23-3)13-6-4-7-14(21)10-13/h4-10,17-18,23,25H,11-12H2,1-3H3/t17-,18+/m1/s1
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Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50307459
PNG
((1S,2R)-1-(7-Fluoro-3,3-dimethyl-2,3-dihydro-1H-in...)
Show SMILES CNC[C@@H](O)[C@@H](N1CC(C)(C)c2cccc(F)c12)c1ccccc1 |r|
Show InChI InChI=1S/C20H25FN2O/c1-20(2)13-23(19-15(20)10-7-11-16(19)21)18(17(24)12-22-3)14-8-5-4-6-9-14/h4-11,17-18,22,24H,12-13H2,1-3H3/t17-,18+/m1/s1
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Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319576
PNG
(4-(2,2-Dioxido-3-phenyl-2,1,3-benzothiadiazol-1(3H...)
Show SMILES CNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H18FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,19H,10-12H2,1H3
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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))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319575
PNG
((2S)-(4-[3-(2,5-Difluorophenyl)-2,2-dioxido-2,1,3-...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H19F2N3O3S/c1-20-11-13(23)8-9-21-15-4-2-3-5-16(15)22(26(21,24)25)17-10-12(18)6-7-14(17)19/h2-7,10,13,20,23H,8-9,11H2,1H3/t13-/m0/s1
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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))
BDBM50319581
PNG
((2S)-(4-[3-(2,6-Difluorophenyl)-2,2-dioxido-2,1,3-...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H19F2N3O3S/c1-20-11-12(23)9-10-21-15-7-2-3-8-16(15)22(26(21,24)25)17-13(18)5-4-6-14(17)19/h2-8,12,20,23H,9-11H2,1H3/t12-/m0/s1
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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))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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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))
BDBM50319580
PNG
((2S)-4-(2,2-Dioxido-3-phenyl-2,1,3-benzothiadiazol...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O |r|
Show InChI InChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3/t15-/m0/s1
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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))
BDBM50319579
PNG
(4-(2,2-Dioxido-3-phenyl-2,1,3-benzothiadiazol-1(3H...)
Show SMILES CNCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
Show InChI InChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3
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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))
BDBM50319587
PNG
(CHEMBL1084042 | {3-[3-(2-Fluoro-phenyl)-2,2-dioxo-...)
Show SMILES CNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O2S/c1-13(11-12-19-2)20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19H,11-12H2,1-2H3
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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))
BDBM50307469
PNG
((1S,2R)-1-(3-Fluorophenyl)-3-(methylamino)-1-(5-me...)
Show SMILES CNC[C@@H](O)[C@@H](N1CCc2cc(C)ccc12)c1cccc(F)c1 |r|
Show InChI InChI=1S/C19H23FN2O/c1-13-6-7-17-14(10-13)8-9-22(17)19(18(23)12-21-2)15-4-3-5-16(20)11-15/h3-7,10-11,18-19,21,23H,8-9,12H2,1-2H3/t18-,19+/m1/s1
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Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50307457
PNG
((1S,2R)-1-(3,3-Dimethyl-2,3-dihydro-1H-indol-1-yl)...)
Show SMILES CNC[C@@H](O)[C@@H](N1CC(C)(C)c2ccccc12)c1cccc(F)c1 |r|
Show InChI InChI=1S/C20H25FN2O/c1-20(2)13-23(17-10-5-4-9-16(17)20)19(18(24)12-22-3)14-7-6-8-15(21)11-14/h4-11,18-19,22,24H,12-13H2,1-3H3/t18-,19+/m1/s1
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Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319577
PNG
(3-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiad...)
Show SMILES CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C16H18FN3O2S/c1-18-11-6-12-19-15-9-4-5-10-16(15)20(23(19,21)22)14-8-3-2-7-13(14)17/h2-5,7-10,18H,6,11-12H2,1H3
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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))
BDBM50307459
PNG
((1S,2R)-1-(7-Fluoro-3,3-dimethyl-2,3-dihydro-1H-in...)
Show SMILES CNC[C@@H](O)[C@@H](N1CC(C)(C)c2cccc(F)c12)c1ccccc1 |r|
Show InChI InChI=1S/C20H25FN2O/c1-20(2)13-23(19-15(20)10-7-11-16(19)21)18(17(24)12-22-3)14-8-5-4-6-9-14/h4-11,17-18,22,24H,12-13H2,1-3H3/t17-,18+/m1/s1
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Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50307470
PNG
((1S,2R)-1-(5-Chloro-2,3-dihydro-1H-indol-1-yl)-1-(...)
Show SMILES CNC[C@@H](O)[C@@H](N1CCc2cc(Cl)ccc12)c1cccc(F)c1 |r|
Show InChI InChI=1S/C18H20ClFN2O/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3/t17-,18+/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT expressed in human JAR cells


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319583
PNG
((2R)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake


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))
BDBM50319575
PNG
((2S)-(4-[3-(2,5-Difluorophenyl)-2,2-dioxido-2,1,3-...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H19F2N3O3S/c1-20-11-13(23)8-9-21-15-4-2-3-5-16(15)22(26(21,24)25)17-10-12(18)6-7-14(17)19/h2-7,10,13,20,23H,8-9,11H2,1H3/t13-/m0/s1
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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))
BDBM50319585
PNG
((2R)-4-(2,2-Dioxido-3-phenyl-2,1,3-benzothiadiazol...)
Show SMILES CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O |r|
Show InChI InChI=1S/C17H21N3O3S/c1-18-13-15(21)11-12-19-16-9-5-6-10-17(16)20(24(19,22)23)14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3/t15-/m1/s1
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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))
BDBM50313549
PNG
(CHEMBL1085197 | CHEMBL1204411 | {3-[1-(2-Fluoro-ph...)
Show SMILES CNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C18H21FN2O2S/c1-20-12-6-8-15-13-14-7-2-4-10-17(14)21(24(15,22)23)18-11-5-3-9-16(18)19/h2-5,7,9-11,15,20H,6,8,12-13H2,1H3
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Pfizer Global Research and Development

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1555-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.056
BindingDB Entry DOI: 10.7270/Q2FN175Q
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50319583
PNG
((2R)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O |r|
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m1/s1
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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))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1 |r|
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 1555-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.056
BindingDB Entry DOI: 10.7270/Q2FN175Q
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50366567
PNG
(ATOMOXETINE)
Show SMILES CNCC[C@@H](Oc1ccccc1C)c1ccccc1 |r|
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50370475
PNG
(S,S-REBOXETINE)
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+/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50124566
PNG
((R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morphol...)
Show SMILES CCOc1ccccc1OC(C1CNCCO1)c1ccccc1
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
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n/an/a 3.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50124566
PNG
((R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morphol...)
Show SMILES CCOc1ccccc1OC(C1CNCCO1)c1ccccc1
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
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n/an/a 3.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
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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n/an/a 3.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
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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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake


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))
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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n/an/a 3.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
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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n/an/a 3.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting


J Med Chem 52: 5703-11 (2009)


Article DOI: 10.1021/jm900888c
BindingDB Entry DOI: 10.7270/Q2CR5V9W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50307466
PNG
((1S,2R)-1-(3-Fluorophenyl)-3-(methylamino)-1-[(3R)...)
Show SMILES CNC[C@@H](O)[C@@H](N1C[C@H](C)c2ccccc12)c1cccc(F)c1 |r|
Show InChI InChI=1S/C19H23FN2O/c1-13-12-22(17-9-4-3-8-16(13)17)19(18(23)11-21-2)14-6-5-7-15(20)10-14/h3-10,13,18-19,21,23H,11-12H2,1-2H3/t13-,18+,19-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


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


J Med Chem 53: 2051-62 (2010)


Article DOI: 10.1021/jm901559e
BindingDB Entry DOI: 10.7270/Q21J99VS
More data for this
Ligand-Target Pair
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