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Compile Data Set for Download or QSAR

Found 996 hits with Last Name = 'solomon' and Initial = 'ka'   
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 serotonin transporter


(Homo sapiens (Human))
BDBM50193774
PNG
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(C)=O
Show InChI InChI=1S/C26H32FN3O3/c1-17(31)21-14-22(18(2)32)16-25(15-21)30-26(33)29-10-3-4-24-13-20(9-11-28-24)12-19-5-7-23(27)8-6-19/h5-8,14-16,20,24,28H,3-4,9-13H2,1-2H3,(H2,29,30,33)/t20-,24-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193762
PNG
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)
Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193770
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-oxopropyl)pi...)
Show SMILES CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C29H36FN3O4/c1-19(34)18-33-12-10-23(13-22-6-8-26(30)9-7-22)14-28(33)5-4-11-31-29(37)32-27-16-24(20(2)35)15-25(17-27)21(3)36/h6-9,15-17,23,28H,4-5,10-14,18H2,1-3H3,(H2,31,32,37)/t23-,28-/m0/s1
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193763
PNG
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
Show InChI InChI=1S/C24H30FN3O2/c1-17(29)20-4-2-5-23(16-20)28-24(30)27-12-3-6-22-15-19(11-13-26-22)14-18-7-9-21(25)10-8-18/h2,4-5,7-10,16,19,22,26H,3,6,11-15H2,1H3,(H2,27,28,30)/t19-,22-/m0/s1
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18n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193764
PNG
((2S,4R)-2-{3-[3-(3,5-diacetyl-phenyl)-ureido]-prop...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(N)=N)cc(c1)C(C)=O
Show InChI InChI=1S/C27H34FN5O3/c1-17(34)21-14-22(18(2)35)16-24(15-21)32-27(36)31-10-3-4-25-13-20(9-11-33(25)26(29)30)12-19-5-7-23(28)8-6-19/h5-8,14-16,20,25H,3-4,9-13H2,1-2H3,(H3,29,30)(H2,31,32,36)/t20-,25-/m0/s1
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193764
PNG
((2S,4R)-2-{3-[3-(3,5-diacetyl-phenyl)-ureido]-prop...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(N)=N)cc(c1)C(C)=O
Show InChI InChI=1S/C27H34FN5O3/c1-17(34)21-14-22(18(2)35)16-24(15-21)32-27(36)31-10-3-4-25-13-20(9-11-33(25)26(29)30)12-19-5-7-23(28)8-6-19/h5-8,14-16,20,25H,3-4,9-13H2,1-2H3,(H3,29,30)(H2,31,32,36)/t20-,25-/m0/s1
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31n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193768
PNG
((+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpipe...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
Show InChI InChI=1S/C24H31N3O2/c1-18(28)21-9-5-10-23(17-21)27-24(29)26-13-6-11-22-16-20(12-14-25-22)15-19-7-3-2-4-8-19/h2-5,7-10,17,20,22,25H,6,11-16H2,1H3,(H2,26,27,29)/t20-,22-/m0/s1
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32n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193762
PNG
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)
Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1
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34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193762
PNG
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)
Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1
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35n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193762
PNG
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)
Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1
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37n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193768
PNG
((+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpipe...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
Show InChI InChI=1S/C24H31N3O2/c1-18(28)21-9-5-10-23(17-21)27-24(29)26-13-6-11-22-16-20(12-14-25-22)15-19-7-3-2-4-8-19/h2-5,7-10,17,20,22,25H,6,11-16H2,1H3,(H2,26,27,29)/t20-,22-/m0/s1
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39n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193760
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-hydroxyethyl...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(c1)C(C)=O
Show InChI InChI=1S/C28H36FN3O4/c1-19(34)23-16-24(20(2)35)18-26(17-23)31-28(36)30-10-3-4-27-15-22(9-11-32(27)12-13-33)14-21-5-7-25(29)8-6-21/h5-8,16-18,22,27,33H,3-4,9-15H2,1-2H3,(H2,30,31,36)/t22-,27-/m0/s1
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40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193768
PNG
((+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpipe...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
Show InChI InChI=1S/C24H31N3O2/c1-18(28)21-9-5-10-23(17-21)27-24(29)26-13-6-11-22-16-20(12-14-25-22)15-19-7-3-2-4-8-19/h2-5,7-10,17,20,22,25H,6,11-16H2,1H3,(H2,26,27,29)/t20-,22-/m0/s1
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42n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193762
PNG
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)
Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1
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46n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193769
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-fluoroethyl)...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(c1)C(C)=O
Show InChI InChI=1S/C28H35F2N3O3/c1-19(34)23-16-24(20(2)35)18-26(17-23)32-28(36)31-11-3-4-27-15-22(9-12-33(27)13-10-29)14-21-5-7-25(30)8-6-21/h5-8,16-18,22,27H,3-4,9-15H2,1-2H3,(H2,31,32,36)/t22-,27-/m0/s1
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49n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193781
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-hydroxyethyl...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1
Show InChI InChI=1S/C26H34FN3O3/c1-19(32)22-4-2-5-24(18-22)29-26(33)28-12-3-6-25-17-21(11-13-30(25)14-15-31)16-20-7-9-23(27)10-8-20/h2,4-5,7-10,18,21,25,31H,3,6,11-17H2,1H3,(H2,28,29,33)/t21-,25-/m0/s1
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50n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193762
PNG
((+)1-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)-3-...)
Show SMILES O=C(NCCC[C@H]1C[C@H](Cc2ccccc2)CCN1)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H28N4O/c24-17-20-8-4-9-22(16-20)27-23(28)26-12-5-10-21-15-19(11-13-25-21)14-18-6-2-1-3-7-18/h1-4,6-9,16,19,21,25H,5,10-15H2,(H2,26,27,28)/t19-,21-/m0/s1
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54n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193759
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)cc(c1)C(C)=O
Show InChI InChI=1S/C29H36FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h4,7-10,17-19,23,28H,1,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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69n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193774
PNG
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(C)=O
Show InChI InChI=1S/C26H32FN3O3/c1-17(31)21-14-22(18(2)32)16-25(15-21)30-26(33)29-10-3-4-24-13-20(9-11-28-24)12-19-5-7-23(27)8-6-19/h5-8,14-16,20,24,28H,3-4,9-13H2,1-2H3,(H2,29,30,33)/t20-,24-/m0/s1
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95n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193779
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-methylpiperidin...)
Show SMILES CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C25H32FN3O2/c1-18(30)21-5-3-6-23(17-21)28-25(31)27-13-4-7-24-16-20(12-14-29(24)2)15-19-8-10-22(26)11-9-19/h3,5-6,8-11,17,20,24H,4,7,12-16H2,1-2H3,(H2,27,28,31)/t20-,24-/m0/s1
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96n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193777
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(cyclopropylmet...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)24-4-2-5-26(18-24)31-28(34)30-14-3-6-27-17-23(13-15-32(27)19-22-7-8-22)16-21-9-11-25(29)12-10-21/h2,4-5,9-12,18,22-23,27H,3,6-8,13-17,19H2,1H3,(H2,30,31,34)/t23-,27-/m0/s1
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117n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193774
PNG
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(c1)C(C)=O
Show InChI InChI=1S/C26H32FN3O3/c1-17(31)21-14-22(18(2)32)16-25(15-21)30-26(33)29-10-3-4-24-13-20(9-11-28-24)12-19-5-7-23(27)8-6-19/h5-8,14-16,20,24,28H,3-4,9-13H2,1-2H3,(H2,29,30,33)/t20-,24-/m0/s1
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119n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193765
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)
Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C29H38FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h7-10,17-19,23,28H,4-6,11-16H2,1-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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157n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193765
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)
Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C29H38FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h7-10,17-19,23,28H,4-6,11-16H2,1-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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166n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193775
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(3-hydroxypropy...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(c1)C(C)=O
Show InChI InChI=1S/C29H38FN3O4/c1-20(35)24-17-25(21(2)36)19-27(18-24)32-29(37)31-11-3-5-28-16-23(10-13-33(28)12-4-14-34)15-22-6-8-26(30)9-7-22/h6-9,17-19,23,28,34H,3-5,10-16H2,1-2H3,(H2,31,32,37)/t23-,28-/m0/s1
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212n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193771
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)c1
Show InChI InChI=1S/C27H34FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h3-4,6-7,9-12,19,22,26H,1,5,8,13-18H2,2H3,(H2,29,30,33)/t22-,26-/m0/s1
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217n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193763
PNG
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
Show InChI InChI=1S/C24H30FN3O2/c1-17(29)20-4-2-5-23(16-20)28-24(30)27-12-3-6-22-15-19(11-13-26-22)14-18-7-9-21(25)10-8-18/h2,4-5,7-10,16,19,22,26H,3,6,11-15H2,1H3,(H2,27,28,30)/t19-,22-/m0/s1
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219n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193776
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propionylpiperi...)
Show SMILES CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C29H36FN3O4/c1-4-28(36)33-13-11-22(14-21-7-9-25(30)10-8-21)15-27(33)6-5-12-31-29(37)32-26-17-23(19(2)34)16-24(18-26)20(3)35/h7-10,16-18,22,27H,4-6,11-15H2,1-3H3,(H2,31,32,37)/t22-,27-/m0/s1
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224n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193763
PNG
((+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
Show InChI InChI=1S/C24H30FN3O2/c1-17(29)20-4-2-5-23(16-20)28-24(30)27-12-3-6-22-15-19(11-13-26-22)14-18-7-9-21(25)10-8-18/h2,4-5,7-10,16,19,22,26H,3,6,11-15H2,1H3,(H2,27,28,30)/t19-,22-/m0/s1
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233n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193777
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(cyclopropylmet...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)24-4-2-5-26(18-24)31-28(34)30-14-3-6-27-17-23(13-15-32(27)19-22-7-8-22)16-21-9-11-25(29)12-10-21/h2,4-5,9-12,18,22-23,27H,3,6-8,13-17,19H2,1H3,(H2,30,31,34)/t23-,27-/m0/s1
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251n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193779
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-methylpiperidin...)
Show SMILES CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C25H32FN3O2/c1-18(30)21-5-3-6-23(17-21)28-25(31)27-13-4-7-24-16-20(12-14-29(24)2)15-19-8-10-22(26)11-9-19/h3,5-6,8-11,17,20,24H,4,7,12-16H2,1-2H3,(H2,27,28,31)/t20-,24-/m0/s1
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257n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193767
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)
Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C27H36FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h4,6-7,9-12,19,22,26H,3,5,8,13-18H2,1-2H3,(H2,29,30,33)/t22-,26-/m0/s1
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296n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193759
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)cc(c1)C(C)=O
Show InChI InChI=1S/C29H36FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h4,7-10,17-19,23,28H,1,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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297n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193758
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(prop-2-ynyl)pi...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC#C)cc(c1)C(C)=O
Show InChI InChI=1S/C29H34FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h1,7-10,17-19,23,28H,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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305n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193769
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-fluoroethyl)...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(c1)C(C)=O
Show InChI InChI=1S/C28H35F2N3O3/c1-19(34)23-16-24(20(2)35)18-26(17-23)32-28(36)31-11-3-4-27-15-22(9-12-33(27)13-10-29)14-21-5-7-25(30)8-6-21/h5-8,16-18,22,27H,3-4,9-15H2,1-2H3,(H2,31,32,36)/t22-,27-/m0/s1
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317n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193773
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2,2-difluoroet...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(c1)C(C)=O
Show InChI InChI=1S/C28H34F3N3O3/c1-18(35)22-14-23(19(2)36)16-25(15-22)33-28(37)32-10-3-4-26-13-21(9-11-34(26)17-27(30)31)12-20-5-7-24(29)8-6-20/h5-8,14-16,21,26-27H,3-4,9-13,17H2,1-2H3,(H2,32,33,37)/t21-,26-/m0/s1
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328n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193770
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-oxopropyl)pi...)
Show SMILES CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C29H36FN3O4/c1-19(34)18-33-12-10-23(13-22-6-8-26(30)9-7-22)14-28(33)5-4-11-31-29(37)32-27-16-24(20(2)35)15-25(17-27)21(3)36/h6-9,15-17,23,28H,4-5,10-14,18H2,1-3H3,(H2,31,32,37)/t23-,28-/m0/s1
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381n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193764
PNG
((2S,4R)-2-{3-[3-(3,5-diacetyl-phenyl)-ureido]-prop...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(N)=N)cc(c1)C(C)=O
Show InChI InChI=1S/C27H34FN5O3/c1-17(34)21-14-22(18(2)35)16-24(15-21)32-27(36)31-10-3-4-25-13-20(9-11-33(25)26(29)30)12-19-5-7-23(28)8-6-19/h5-8,14-16,20,25H,3-4,9-13H2,1-2H3,(H3,29,30)(H2,31,32,36)/t20-,25-/m0/s1
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388n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193760
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-hydroxyethyl...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(c1)C(C)=O
Show InChI InChI=1S/C28H36FN3O4/c1-19(34)23-16-24(20(2)35)18-26(17-23)31-28(36)30-10-3-4-27-15-22(9-11-32(27)12-13-33)14-21-5-7-25(29)8-6-21/h5-8,16-18,22,27,33H,3-4,9-15H2,1-2H3,(H2,30,31,36)/t22-,27-/m0/s1
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451n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193775
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(3-hydroxypropy...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(c1)C(C)=O
Show InChI InChI=1S/C29H38FN3O4/c1-20(35)24-17-25(21(2)36)19-27(18-24)32-29(37)31-11-3-5-28-16-23(10-13-33(28)12-4-14-34)15-22-6-8-26(30)9-7-22/h6-9,17-19,23,28,34H,3-5,10-16H2,1-2H3,(H2,31,32,37)/t23-,28-/m0/s1
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497n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50193758
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(prop-2-ynyl)pi...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC#C)cc(c1)C(C)=O
Show InChI InChI=1S/C29H34FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h1,7-10,17-19,23,28H,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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524n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193779
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-methylpiperidin...)
Show SMILES CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C25H32FN3O2/c1-18(30)21-5-3-6-23(17-21)28-25(31)27-13-4-7-24-16-20(12-14-29(24)2)15-19-8-10-22(26)11-9-19/h3,5-6,8-11,17,20,24H,4,7,12-16H2,1-2H3,(H2,27,28,31)/t20-,24-/m0/s1
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572n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193775
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(3-hydroxypropy...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(c1)C(C)=O
Show InChI InChI=1S/C29H38FN3O4/c1-20(35)24-17-25(21(2)36)19-27(18-24)32-29(37)31-11-3-5-28-16-23(10-13-33(28)12-4-14-34)15-22-6-8-26(30)9-7-22/h6-9,17-19,23,28,34H,3-5,10-16H2,1-2H3,(H2,31,32,37)/t23-,28-/m0/s1
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609n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193758
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(prop-2-ynyl)pi...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC#C)cc(c1)C(C)=O
Show InChI InChI=1S/C29H34FN3O3/c1-4-13-33-14-11-23(15-22-7-9-26(30)10-8-22)16-28(33)6-5-12-31-29(36)32-27-18-24(20(2)34)17-25(19-27)21(3)35/h1,7-10,17-19,23,28H,5-6,11-16H2,2-3H3,(H2,31,32,36)/t23-,28-/m0/s1
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621n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193769
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-fluoroethyl)...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(c1)C(C)=O
Show InChI InChI=1S/C28H35F2N3O3/c1-19(34)23-16-24(20(2)35)18-26(17-23)32-28(36)31-11-3-4-27-15-22(9-12-33(27)13-10-29)14-21-5-7-25(30)8-6-21/h5-8,16-18,22,27H,3-4,9-15H2,1-2H3,(H2,31,32,36)/t22-,27-/m0/s1
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651n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50193772
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-amino-2-oxoe...)
Show SMILES CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(N)=O)cc(c1)C(C)=O
Show InChI InChI=1S/C28H35FN4O4/c1-18(34)22-14-23(19(2)35)16-25(15-22)32-28(37)31-10-3-4-26-13-21(9-11-33(26)17-27(30)36)12-20-5-7-24(29)8-6-20/h5-8,14-16,21,26H,3-4,9-13,17H2,1-2H3,(H2,30,36)(H2,31,32,37)/t21-,26-/m0/s1
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710n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 5HTT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193770
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-oxopropyl)pi...)
Show SMILES CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(cc(c1)C(C)=O)C(C)=O
Show InChI InChI=1S/C29H36FN3O4/c1-19(34)18-33-12-10-23(13-22-6-8-26(30)9-7-22)14-28(33)5-4-11-31-29(37)32-27-16-24(20(2)35)15-25(17-27)21(3)36/h6-9,15-17,23,28H,4-5,10-14,18H2,1-3H3,(H2,31,32,37)/t23-,28-/m0/s1
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754n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193767
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin...)
Show SMILES CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C27H36FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h4,6-7,9-12,19,22,26H,3,5,8,13-18H2,1-2H3,(H2,29,30,33)/t22-,26-/m0/s1
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756n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50193771
PNG
(1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC=C)c1
Show InChI InChI=1S/C27H34FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h3-4,6-7,9-12,19,22,26H,1,5,8,13-18H2,2H3,(H2,29,30,33)/t22-,26-/m0/s1
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855n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 16: 5695-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.012
BindingDB Entry DOI: 10.7270/Q29K49VQ
More data for this
Ligand-Target Pair
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