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Compile Data Set for Download or QSAR

Found 20 hits from Bristol-Myers SquibbPharmaceutical Research Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295294
PNG
((+/-)-trans-3-(2-((dimethylamino)methyl)cyclopenty...)
Show SMILES CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295294
PNG
((+/-)-trans-3-(2-((dimethylamino)methyl)cyclopenty...)
Show SMILES CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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n/an/a 0.360n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50209168
PNG
((R)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295295
PNG
((+/-)-cis-3-(2-((dimethylamino)methyl)cyclopentyl)...)
Show SMILES CN(C)C[C@@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295295
PNG
((+/-)-cis-3-(2-((dimethylamino)methyl)cyclopentyl)...)
Show SMILES CN(C)C[C@@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295288
PNG
((+/-)-trans-3-(2-((methylamino)methyl)cyclopentyl)...)
Show SMILES CNC[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C16H19N3/c1-18-9-12-3-2-4-13(12)15-10-19-16-6-5-11(8-17)7-14(15)16/h5-7,10,12-13,18-19H,2-4,9H2,1H3/t12-,13+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295293
PNG
((+/-)-trans-3-(2-((ethyl(methyl)amino)methyl)cyclo...)
Show SMILES CCN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C18H23N3/c1-3-21(2)12-14-5-4-6-15(14)17-11-20-18-8-7-13(10-19)9-16(17)18/h7-9,11,14-15,20H,3-6,12H2,1-2H3/t14-,15+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295289
PNG
((+/-)-trans-3-(2-(pyrrolidin-1-ylmethyl)cyclopenty...)
Show SMILES N#Cc1ccc2[nH]cc([C@H]3CCC[C@@H]3CN3CCCC3)c2c1
Show InChI InChI=1S/C19H23N3/c20-11-14-6-7-19-17(10-14)18(12-21-19)16-5-3-4-15(16)13-22-8-1-2-9-22/h6-7,10,12,15-16,21H,1-5,8-9,13H2/t15-,16+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295297
PNG
(CHEMBL559092 | trans-3-((1R,2R)-2-((dimethylamino)...)
Show SMILES CN(C)C[C@@H]1CCC[C@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295292
PNG
((+/-)-trans-3-(2-((benzyl(methyl)amino)methyl)cycl...)
Show SMILES CN(C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N)Cc1ccccc1
Show InChI InChI=1S/C23H25N3/c1-26(15-17-6-3-2-4-7-17)16-19-8-5-9-20(19)22-14-25-23-11-10-18(13-24)12-21(22)23/h2-4,6-7,10-12,14,19-20,25H,5,8-9,15-16H2,1H3/t19-,20+/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295296
PNG
(CHEMBL539470 | cis-3-((1R,2S)-2-((dimethylamino)me...)
Show SMILES CN(C)C[C@H]1CCC[C@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295291
PNG
((+/-)-trans-3-(2-((ethylamino)methyl)cyclopentyl)-...)
Show SMILES CCNC[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-2-19-10-13-4-3-5-14(13)16-11-20-17-7-6-12(9-18)8-15(16)17/h6-8,11,13-14,19-20H,2-5,10H2,1H3/t13-,14+/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50295290
PNG
((+/-)-trans-3-(2-((diethylamino)methyl)cyclopentyl...)
Show SMILES CCN(CC)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C19H25N3/c1-3-22(4-2)13-15-6-5-7-16(15)18-12-21-19-9-8-14(11-20)10-17(18)19/h8-10,12,15-16,21H,3-7,13H2,1-2H3/t15-,16+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50209168
PNG
((R)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50209168
PNG
((R)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole...)
Show SMILES CN(C)[C@@H]1CCC(=CC1)c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50295294
PNG
((+/-)-trans-3-(2-((dimethylamino)methyl)cyclopenty...)
Show SMILES CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m1/s1
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n/an/a 690n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50295294
PNG
((+/-)-trans-3-(2-((dimethylamino)methyl)cyclopenty...)
Show SMILES CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m1/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50173715
PNG
((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...)
Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1
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n/an/a 9.20E+3n/an/an/an/an/an/a



Bristol-Myers SquibbPharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 19: 4031-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.026
BindingDB Entry DOI: 10.7270/Q2Q81D3K
More data for this
Ligand-Target Pair