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Compile Data Set for Download or QSAR

Found 1625 hits with Last Name = 'davies' and Initial = 'p'   
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
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
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
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to PMN membrane receptors


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
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
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
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
Platelet activating factor receptor


(Cavia porcellus)
BDBM50366241
PNG
(CHEMBL297624 | L-652731)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1CC[C@@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3/t15-,16-/m1/s1
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103n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit PAF binding to rabbit platelet membrane


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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116n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50115021
PNG
(1-(3-Cyano-phenyl)-3-{3-[4-(4-fluoro-benzyl)-piper...)
Show SMILES Fc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(c3)C#N)CC2)cc1
Show InChI InChI=1S/C23H27FN4O/c24-21-7-5-18(6-8-21)15-19-9-13-28(14-10-19)12-2-11-26-23(29)27-22-4-1-3-20(16-22)17-25/h1,3-8,16,19H,2,9-15H2,(H2,26,27,29)
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167n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor


Bioorg Med Chem Lett 14: 1645-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.059
BindingDB Entry DOI: 10.7270/Q2RB741N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50142464
PNG
(1-(3-Cyano-phenyl)-3-{3-[3-(4-fluoro-benzyl)-pyrro...)
Show SMILES Fc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(c3)C#N)C2)cc1
Show InChI InChI=1S/C22H25FN4O/c23-20-7-5-17(6-8-20)13-19-9-12-27(16-19)11-2-10-25-22(28)26-21-4-1-3-18(14-21)15-24/h1,3-8,14,19H,2,9-13,16H2,(H2,25,26,28)
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178n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor


Bioorg Med Chem Lett 14: 1645-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.059
BindingDB Entry DOI: 10.7270/Q2RB741N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50115023
PNG
(1-(3-Acetyl-phenyl)-3-{3-[4-(4-fluoro-benzyl)-pipe...)
Show SMILES CC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
Show InChI InChI=1S/C24H30FN3O2/c1-18(29)21-4-2-5-23(17-21)27-24(30)26-12-3-13-28-14-10-20(11-15-28)16-19-6-8-22(25)9-7-19/h2,4-9,17,20H,3,10-16H2,1H3,(H2,26,27,30)
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193n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor


Bioorg Med Chem Lett 14: 1645-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.059
BindingDB Entry DOI: 10.7270/Q2RB741N
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50115071
PNG
(1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-...)
Show SMILES COc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
Show InChI InChI=1S/C23H30FN3O2/c1-29-22-5-2-4-21(17-22)26-23(28)25-12-3-13-27-14-10-19(11-15-27)16-18-6-8-20(24)9-7-18/h2,4-9,17,19H,3,10-16H2,1H3,(H2,25,26,28)
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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 [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor


Bioorg Med Chem Lett 14: 1645-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.059
BindingDB Entry DOI: 10.7270/Q2RB741N
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003164
PNG
(1-[3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(O)=O)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O |t:19|
Show InChI InChI=1S/C18H21N5O9S2/c1-21-18(19-12(24)13(25)20-21)33-6-8-7-34(30,31)16-11(32-2)15(27)23(16)10(8)14(26)22-5-3-4-9(22)17(28)29/h9,11,16H,3-7H2,1-2H3,(H,20,25)(H,28,29)/t9?,11-,16+/m0/s1
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MMDB

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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


BindingDB Entry DOI: 10.7270/Q2BP03D7
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
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