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PubMed code 12798324

Compile data set for download or QSAR
Found 36 hits of Enzyme Inhibition Constant Data   
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 dopamine transporter


(Homo sapiens (Human))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129369
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:28:30:44:32.33|
Show InChI InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
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6.70n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129369
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:28:30:44:32.33|
Show InChI InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
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7.90n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129371
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:26:28:42:30.31|
Show InChI InChI=1S/C36H48Cl2N4O2/c1-41-27-15-17-31(41)33(29(21-27)23-7-11-25(37)12-8-23)35(43)39-19-5-3-4-6-20-40-36(44)34-30(24-9-13-26(38)14-10-24)22-28-16-18-32(34)42(28)2/h7-14,27-34H,3-6,15-22H2,1-2H3,(H,39,43)(H,40,44)
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18n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129370
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:24:26:40:28.29|
Show InChI InChI=1S/C34H44Cl2N4O2/c1-39-25-13-15-29(39)31(27(19-25)21-5-9-23(35)10-6-21)33(41)37-17-3-4-18-38-34(42)32-28(22-7-11-24(36)12-8-22)20-26-14-16-30(32)40(26)2/h5-12,25-32H,3-4,13-20H2,1-2H3,(H,37,41)(H,38,42)
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22n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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37n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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45n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129368
PNG
(3-(4-Chloro-phenyl)--8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:23:25:39:27.28|
Show InChI InChI=1S/C33H42Cl2N4O2/c1-38-24-12-14-28(38)30(26(18-24)20-4-8-22(34)9-5-20)32(40)36-16-3-17-37-33(41)31-27(21-6-10-23(35)11-7-21)19-25-13-15-29(31)39(25)2/h4-11,24-31H,3,12-19H2,1-2H3,(H,36,40)(H,37,41)
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65n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129371
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:26:28:42:30.31|
Show InChI InChI=1S/C36H48Cl2N4O2/c1-41-27-15-17-31(41)33(29(21-27)23-7-11-25(37)12-8-23)35(43)39-19-5-3-4-6-20-40-36(44)34-30(24-9-13-26(38)14-10-24)22-28-16-18-32(34)42(28)2/h7-14,27-34H,3-6,15-22H2,1-2H3,(H,39,43)(H,40,44)
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102n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
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/t12-,13+,14-,15+/m0/s1
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272n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129371
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:26:28:42:30.31|
Show InChI InChI=1S/C36H48Cl2N4O2/c1-41-27-15-17-31(41)33(29(21-27)23-7-11-25(37)12-8-23)35(43)39-19-5-3-4-6-20-40-36(44)34-30(24-9-13-26(38)14-10-24)22-28-16-18-32(34)42(28)2/h7-14,27-34H,3-6,15-22H2,1-2H3,(H,39,43)(H,40,44)
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330n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129368
PNG
(3-(4-Chloro-phenyl)--8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:23:25:39:27.28|
Show InChI InChI=1S/C33H42Cl2N4O2/c1-38-24-12-14-28(38)30(26(18-24)20-4-8-22(34)9-5-20)32(40)36-16-3-17-37-33(41)31-27(21-6-10-23(35)11-7-21)19-25-13-15-29(31)39(25)2/h4-11,24-31H,3,12-19H2,1-2H3,(H,36,40)(H,37,41)
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357n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
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/t12-,13+,14-,15+/m0/s1
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601n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]DA binding to Dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
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/t12-,13+,14-,15+/m0/s1
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830n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129369
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:28:30:44:32.33|
Show InChI InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
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830n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129370
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:24:26:40:28.29|
Show InChI InChI=1S/C34H44Cl2N4O2/c1-39-25-13-15-29(39)31(27(19-25)21-5-9-23(35)10-6-21)33(41)37-17-3-4-18-38-34(42)32-28(22-7-11-24(36)12-8-22)20-26-14-16-30(32)40(26)2/h5-12,25-32H,3-4,13-20H2,1-2H3,(H,37,41)(H,38,42)
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2.07E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129368
PNG
(3-(4-Chloro-phenyl)--8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:23:25:39:27.28|
Show InChI InChI=1S/C33H42Cl2N4O2/c1-38-24-12-14-28(38)30(26(18-24)20-4-8-22(34)9-5-20)32(40)36-16-3-17-37-33(41)31-27(21-6-10-23(35)11-7-21)19-25-13-15-29(31)39(25)2/h4-11,24-31H,3,12-19H2,1-2H3,(H,36,40)(H,37,41)
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2.97E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129370
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:24:26:40:28.29|
Show InChI InChI=1S/C34H44Cl2N4O2/c1-39-25-13-15-29(39)31(27(19-25)21-5-9-23(35)10-6-21)33(41)37-17-3-4-18-38-34(42)32-28(22-7-11-24(36)12-8-22)20-26-14-16-30(32)40(26)2/h5-12,25-32H,3-4,13-20H2,1-2H3,(H,37,41)(H,38,42)
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3.14E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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n/an/a 1.70n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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n/an/a 8.20n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129368
PNG
(3-(4-Chloro-phenyl)--8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:23:25:39:27.28|
Show InChI InChI=1S/C33H42Cl2N4O2/c1-38-24-12-14-28(38)30(26(18-24)20-4-8-22(34)9-5-20)32(40)36-16-3-17-37-33(41)31-27(21-6-10-23(35)11-7-21)19-25-13-15-29(31)39(25)2/h4-11,24-31H,3,12-19H2,1-2H3,(H,36,40)(H,37,41)
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n/an/a 52n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129369
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:28:30:44:32.33|
Show InChI InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
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n/an/a 99n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129370
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:24:26:40:28.29|
Show InChI InChI=1S/C34H44Cl2N4O2/c1-39-25-13-15-29(39)31(27(19-25)21-5-9-23(35)10-6-21)33(41)37-17-3-4-18-38-34(42)32-28(22-7-11-24(36)12-8-22)20-26-14-16-30(32)40(26)2/h5-12,25-32H,3-4,13-20H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 176n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129371
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:26:28:42:30.31|
Show InChI InChI=1S/C36H48Cl2N4O2/c1-41-27-15-17-31(41)33(29(21-27)23-7-11-25(37)12-8-23)35(43)39-19-5-3-4-6-20-40-36(44)34-30(24-9-13-26(38)14-10-24)22-28-16-18-32(34)42(28)2/h7-14,27-34H,3-6,15-22H2,1-2H3,(H,39,43)(H,40,44)
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n/an/a 225n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129368
PNG
(3-(4-Chloro-phenyl)--8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:23:25:39:27.28|
Show InChI InChI=1S/C33H42Cl2N4O2/c1-38-24-12-14-28(38)30(26(18-24)20-4-8-22(34)9-5-20)32(40)36-16-3-17-37-33(41)31-27(21-6-10-23(35)11-7-21)19-25-13-15-29(31)39(25)2/h4-11,24-31H,3,12-19H2,1-2H3,(H,36,40)(H,37,41)
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n/an/a 266n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
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/t12-,13+,14-,15+/m0/s1
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n/an/a 267n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
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/t12-,13+,14-,15+/m0/s1
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n/an/a 318n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
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/t12-,13+,14-,15+/m0/s1
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n/an/a 385n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50129368
PNG
(3-(4-Chloro-phenyl)--8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:23:25:39:27.28|
Show InChI InChI=1S/C33H42Cl2N4O2/c1-38-24-12-14-28(38)30(26(18-24)20-4-8-22(34)9-5-20)32(40)36-16-3-17-37-33(41)31-27(21-6-10-23(35)11-7-21)19-25-13-15-29(31)39(25)2/h4-11,24-31H,3,12-19H2,1-2H3,(H,36,40)(H,37,41)
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n/an/a 441n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129369
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:28:30:44:32.33|
Show InChI InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
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n/an/a 487n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129369
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:28:30:44:32.33|
Show InChI InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
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n/an/a 871n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129371
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:26:28:42:30.31|
Show InChI InChI=1S/C36H48Cl2N4O2/c1-41-27-15-17-31(41)33(29(21-27)23-7-11-25(37)12-8-23)35(43)39-19-5-3-4-6-20-40-36(44)34-30(24-9-13-26(38)14-10-24)22-28-16-18-32(34)42(28)2/h7-14,27-34H,3-6,15-22H2,1-2H3,(H,39,43)(H,40,44)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50129370
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:24:26:40:28.29|
Show InChI InChI=1S/C34H44Cl2N4O2/c1-39-25-13-15-29(39)31(27(19-25)21-5-9-23(35)10-6-21)33(41)37-17-3-4-18-38-34(42)32-28(22-7-11-24(36)12-8-22)20-26-14-16-30(32)40(26)2/h5-12,25-32H,3-4,13-20H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 1.67E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129371
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:26:28:42:30.31|
Show InChI InChI=1S/C36H48Cl2N4O2/c1-41-27-15-17-31(41)33(29(21-27)23-7-11-25(37)12-8-23)35(43)39-19-5-3-4-6-20-40-36(44)34-30(24-9-13-26(38)14-10-24)22-28-16-18-32(34)42(28)2/h7-14,27-34H,3-6,15-22H2,1-2H3,(H,39,43)(H,40,44)
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n/an/a 1.85E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50129370
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)NCCCCNC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:16:6:1:4.3,THB:24:26:40:28.29|
Show InChI InChI=1S/C34H44Cl2N4O2/c1-39-25-13-15-29(39)31(27(19-25)21-5-9-23(35)10-6-21)33(41)37-17-3-4-18-38-34(42)32-28(22-7-11-24(36)12-8-22)20-26-14-16-30(32)40(26)2/h5-12,25-32H,3-4,13-20H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 2.26E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]NE binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%