Found 1071 hits with Last Name = 'solomon' and Initial = 'k' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50193774
((+)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 | PDB
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| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50193770
(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 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+)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 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193764
((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 | NCI pathway
Reactome pathway
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| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193768
((+/-)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 | NCI pathway
Reactome pathway
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193762
((+)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 | NCI pathway
Reactome pathway
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193762
((+)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 | NCI pathway
Reactome pathway
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+)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 | PDB
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+)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 | PDB
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+)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 | Reactome pathway
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50193762
((+)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 | Reactome pathway
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+/-)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 | Reactome pathway
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+/-)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 | PDB
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| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50193769
(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 | PDB
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| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+)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 | Reactome pathway
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| 95 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193779
(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 | NCI pathway
Reactome pathway
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| 96 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 117 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193774
((+)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 | NCI pathway
Reactome pathway
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| 119 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193765
(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 | NCI pathway
Reactome pathway
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| 157 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 166 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
Reactome pathway
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| 167 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
Reactome pathway
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| 178 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
Reactome pathway
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| 193 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 212 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 217 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193763
((+)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 | NCI pathway
Reactome pathway
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| 219 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50115071
(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) | PDB
MMDB
Reactome pathway
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| 224 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50193776
(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 | PDB
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| 224 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((+)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 | Reactome pathway
KEGG
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| 233 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193777
(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 | NCI pathway
Reactome pathway
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| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | Reactome pathway
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| 257 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 296 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193759
(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 | NCI pathway
Reactome pathway
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| 297 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 305 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | Reactome pathway
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| 317 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 328 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | Reactome pathway
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| 381 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | Reactome pathway
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| 388 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193760
(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 | NCI pathway
Reactome pathway
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| 451 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50209971
(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 | NCI pathway
Reactome pathway
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| 490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | Reactome pathway
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| 497 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | Reactome pathway
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| 524 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 572 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193775
(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 | NCI pathway
Reactome pathway
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| 609 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50115090
(1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(3-methox...)Show InChI InChI=1S/C23H31N3O2/c1-28-22-10-5-9-21(18-22)25-23(27)24-13-6-14-26-15-11-20(12-16-26)17-19-7-3-2-4-8-19/h2-5,7-10,18,20H,6,11-17H2,1H3,(H2,24,25,27) | PDB
MMDB
Reactome pathway
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| 613 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 dopamine transporter
(Homo sapiens (Human)) | BDBM50193758
(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 | NCI pathway
Reactome pathway
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| 621 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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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