Found 758 hits with Last Name = 'sur' and Initial = 'c' 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 |
|---|
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364856
(CHEMBL1950167)Show SMILES O=S1(=O)c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2 |(9.73,-11.78,;8.95,-13.11,;8.19,-11.77,;7.7,-14.01,;6.2,-13.68,;5.16,-14.83,;5.64,-16.29,;7.13,-16.62,;8.17,-15.48,;9.71,-15.48,;10.72,-16.64,;12.24,-16.34,;12.73,-14.89,;11.72,-13.72,;10.21,-14.03,;14.25,-14.59,;15.21,-15.86,;16.72,-15.87,;17.72,-14.73,;17.48,-13.28,;16.07,-12.5,;14.65,-13.09,;15.41,-14.42,;16.75,-13.64,)| Show InChI InChI=1S/C19H20N2O2S/c22-24(23)18-4-2-1-3-16(18)17-6-5-15(13-19(17)24)21-12-11-20-9-7-14(21)8-10-20/h1-6,13-14H,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364875
(CHEMBL1950156)Show SMILES CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccc(cc3C(=O)c2c1)N1C[C@@H]2CN(C)[C@@H]2C1 |r| Show InChI InChI=1S/C25H28N4O/c1-26-9-15-11-28(13-23(15)26)17-3-5-19-20-6-4-18(8-22(20)25(30)21(19)7-17)29-12-16-10-27(2)24(16)14-29/h3-8,15-16,23-24H,9-14H2,1-2H3/t15-,16-,23+,24+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50467743
(CHEMBL4281744)Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)c3ccc(cc3)C(=O)c3ccc(OCC#C)cc3)ccc12)c1ccc(F)cc1 |r| Show InChI InChI=1S/C37H35FN2O4/c1-4-22-43-33-17-11-28(12-18-33)35(41)27-7-9-29(10-8-27)36(42)39-24-26-6-19-34-30(23-26)25-44-37(34,20-5-21-40(2)3)31-13-15-32(38)16-14-31/h1,6-19,23H,5,20-22,24-25H2,2-3H3,(H,39,42)/t37-/m0/s1 | PDB
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method |
Bioorg Med Chem Lett 28: 3431-3435 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364879
(CHEMBL1950160)Show SMILES O=C1c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2 |(21.84,6.38,;21.84,4.83,;20.58,3.93,;19.08,4.26,;18.04,3.11,;18.53,1.65,;20.02,1.33,;21.06,2.47,;22.59,2.47,;23.61,1.31,;25.12,1.6,;25.62,3.06,;24.61,4.22,;23.09,3.92,;27.13,3.35,;28.09,2.08,;29.6,2.07,;30.61,3.21,;30.36,4.67,;28.96,5.44,;27.53,4.85,;28.3,3.52,;29.63,4.3,)| Show InChI InChI=1S/C20H20N2O/c23-20-18-4-2-1-3-16(18)17-6-5-15(13-19(17)20)22-12-11-21-9-7-14(22)8-10-21/h1-6,13-14H,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364874
(CHEMBL1950155)Show SMILES O=C1c2cc(ccc2-c2ccc(cc12)N1CC2CNCC2C1)N1CC2CNCC2C1 Show InChI InChI=1S/C25H28N4O/c30-25-23-5-19(28-11-15-7-26-8-16(15)12-28)1-3-21(23)22-4-2-20(6-24(22)25)29-13-17-9-27-10-18(17)14-29/h1-6,15-18,26-27H,7-14H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364869
(CHEMBL1950150)Show SMILES O=C1c2cc(O[C@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:6.5,22.24,(11.17,-6.37,;11.16,-7.92,;9.89,-8.83,;8.39,-8.51,;7.36,-9.65,;5.91,-9.1,;4.69,-9.8,;3.47,-9.08,;2.24,-9.77,;2.23,-11.2,;3.45,-11.92,;4.69,-11.22,;3.86,-10.06,;3.3,-11.36,;7.82,-11.13,;9.34,-11.46,;10.37,-10.31,;11.93,-10.32,;12.96,-11.48,;14.48,-11.15,;14.96,-9.67,;16.37,-9.47,;17.24,-10.58,;16.71,-11.89,;17.59,-13,;18.99,-12.8,;19.52,-11.48,;18.64,-10.37,;17.63,-11.36,;18.99,-11.72,;13.93,-8.53,;12.42,-8.83,)| Show InChI InChI=1S/C27H30N2O3/c30-27-23-13-19(31-25-15-28-9-5-17(25)6-10-28)1-3-21(23)22-4-2-20(14-24(22)27)32-26-16-29-11-7-18(26)8-12-29/h1-4,13-14,17-18,25-26H,5-12,15-16H2/t25-,26-/m0/s1 | PDB
Reactome pathway
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364889
(CHEMBL1950172)Show InChI InChI=1S/C20H21N3O/c1-22-8-12-10-23(11-13(12)9-22)15-3-5-17-16-4-2-14(21)6-18(16)20(24)19(17)7-15/h2-7,12-13H,8-11,21H2,1H3 | PDB
Reactome pathway
KEGG
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364873
(CHEMBL1950154)Show SMILES CN1CC2CN(CC2C1)c1ccc2-c3ccc(cc3C(=O)c2c1)N1CC2CN(C)CC2C1 Show InChI InChI=1S/C27H32N4O/c1-28-9-17-13-30(14-18(17)10-28)21-3-5-23-24-6-4-22(8-26(24)27(32)25(23)7-21)31-15-19-11-29(2)12-20(19)16-31/h3-8,17-20H,9-16H2,1-2H3 | PDB
Reactome pathway
KEGG
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364870
(CHEMBL1950151)Show SMILES O=C1c2cc(O[C@@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:6.5,22.24,(11.09,-6.31,;11.09,-7.85,;9.82,-8.77,;8.32,-8.45,;7.29,-9.58,;5.84,-9.03,;4.64,-9.76,;3.4,-9.08,;2.21,-9.81,;2.23,-11.22,;3.47,-11.9,;4.68,-11.17,;3.82,-10.05,;3.3,-11.35,;7.75,-11.05,;9.26,-11.38,;10.3,-10.24,;11.85,-10.24,;12.88,-11.4,;14.39,-11.09,;14.87,-9.61,;16.27,-9.4,;17.15,-10.51,;16.61,-11.81,;17.48,-12.91,;18.88,-12.72,;19.4,-11.41,;18.53,-10.3,;17.53,-11.28,;18.88,-11.64,;13.84,-8.46,;12.33,-8.77,)| Show InChI InChI=1S/C27H30N2O3/c30-27-23-13-19(31-25-15-28-9-5-17(25)6-10-28)1-3-21(23)22-4-2-20(14-24(22)27)32-26-16-29-11-7-18(26)8-12-29/h1-4,13-14,17-18,25-26H,5-12,15-16H2/t25-,26-/m1/s1 | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50302225
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |r| Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | PDB
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PC cid
PC sid
PDB
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| DrugBank
PDB
Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method |
Bioorg Med Chem Lett 28: 3431-3435 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50327157
((R)-methyl 2-(3,4-dichlorophenyl)-2-((R)-piperidin...)Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364877
(CHEMBL1950158)Show SMILES O=C1c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:13.13,(-6.3,5.83,;-6.31,4.29,;-7.56,3.39,;-9.06,3.71,;-10.1,2.57,;-9.61,1.11,;-8.12,.78,;-7.08,1.92,;-5.55,1.92,;-4.54,.76,;-3.02,1.06,;-2.53,2.51,;-1.02,2.81,;-0,1.65,;-.51,.19,;.5,-.97,;2.01,-.68,;2.52,.78,;1.5,1.95,;.41,.86,;1.74,.09,;-3.54,3.67,;-5.05,3.37,)| Show InChI InChI=1S/C20H19NO2/c22-20-17-4-2-1-3-15(17)16-6-5-14(11-18(16)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m0/s1 | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364884
(CHEMBL1950165)Show SMILES O=S1(=O)c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:14.14,(46.6,-11.14,;45.82,-12.47,;45.06,-11.13,;44.57,-13.37,;43.07,-13.04,;42.03,-14.19,;42.51,-15.65,;44.01,-15.98,;45.04,-14.84,;46.58,-14.84,;47.59,-16,;49.11,-15.7,;49.6,-14.25,;51.11,-13.95,;52.13,-15.11,;51.62,-16.57,;52.63,-17.73,;54.15,-17.44,;54.65,-15.98,;53.64,-14.81,;52.54,-15.89,;53.87,-16.67,;48.59,-13.08,;47.08,-13.39,)| Show InChI InChI=1S/C19H19NO3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20/h1-6,11,13,17H,7-10,12H2/t17-/m0/s1 | PDB
Reactome pathway
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50388871
(CHEMBL2062931)Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(N=[N+]=[N-])c(I)c1 |r| Show InChI InChI=1S/C14H17IN4O2/c1-21-14(20)13(12-4-2-3-7-17-12)9-5-6-11(18-19-16)10(15)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1 | NCI pathway
Reactome pathway
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UniChem
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| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364857
(CHEMBL1950171)Show InChI InChI=1S/C20H20N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14H,9-12H2,1H3 | PDB
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| Article
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364864
(CHEMBL1950145)Show SMILES CN1CC[C@@H]1COc1ccc2-c3ccc(OC[C@H]4CCN4C)cc3C(=O)c2c1 |r| Show InChI InChI=1S/C23H26N2O3/c1-24-9-7-15(24)13-27-17-3-5-19-20-6-4-18(28-14-16-8-10-25(16)2)12-22(20)23(26)21(19)11-17/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3/t15-,16-/m1/s1 | PDB
Reactome pathway
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UniChem
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PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334215
((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691)Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334215
((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691)Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Mylan School of Pharmacy
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig |
Bioorg Med Chem 19: 504-12 (2011)
Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50293605
(1-(4-aminophenyl)-2-pyrrolidin-1-yl-pentan-1-one |...)Show InChI InChI=1S/C15H22N2O/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11,16H2,1H3 | NCI pathway
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Mylan School of Pharmacy
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting |
Bioorg Med Chem 17: 3770-4 (2009)
Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364881
(CHEMBL1950162)Show SMILES CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccccc3C(=O)c2c1 |r| Show InChI InChI=1S/C19H18N2O/c1-20-9-12-10-21(11-18(12)20)13-6-7-15-14-4-2-3-5-16(14)19(22)17(15)8-13/h2-8,12,18H,9-11H2,1H3/t12-,18+/m0/s1 | PDB
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| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50327143
((R)-methyl 2-(4-aminophenyl)-2-((R)-piperidin-2-yl...)Show InChI InChI=1S/C14H20N2O2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9,15H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364872
(CHEMBL1950153)Show SMILES CN1CCCN(CC1)c1ccc2-c3ccc(cc3C(=O)c2c1)N1CCCN(C)CC1 Show InChI InChI=1S/C25H32N4O/c1-26-9-3-11-28(15-13-26)19-5-7-21-22-8-6-20(18-24(22)25(30)23(21)17-19)29-12-4-10-27(2)14-16-29/h5-8,17-18H,3-4,9-16H2,1-2H3 | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM20458
(1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-...)Show SMILES CC(C)(C)c1ccc2[C@@H](CCc2c1)NC(=O)Nc1cccc2cnccc12 |r| Show InChI InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)/t21-/m1/s1 | PDB
MMDB
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| 7 | -46.5 | n/a | n/a | 5 | n/a | n/a | 7.4 | 25 |
Abbott Laboratories
| Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate... |
J Pharmacol Exp Ther 323: 285-93 (2007)
Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364863
(CHEMBL1950144)Show SMILES CN1CCC[C@@H]1COc1ccc2-c3ccc(OC[C@H]4CCCN4C)cc3C(=O)c2c1 |r| Show InChI InChI=1S/C25H30N2O3/c1-26-11-3-5-17(26)15-29-19-7-9-21-22-10-8-20(14-24(22)25(28)23(21)13-19)30-16-18-6-4-12-27(18)2/h7-10,13-14,17-18H,3-6,11-12,15-16H2,1-2H3/t17-,18-/m1/s1 | PDB
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| 7.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50182555
(1-(4-methylphenyl)-2-pyrrolidin-1-yl-pentan-1-one ...)Show InChI InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3 | NCI pathway
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Mylan School of Pharmacy
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting |
Bioorg Med Chem 17: 3770-4 (2009)
Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM86701
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4| Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3 | Reactome pathway
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364887
(CHEMBL1950169)Show SMILES O=c1c2ccccc2oc2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:14.14,(-6.85,-19.93,;-6.89,-21.47,;-8.24,-22.21,;-9.55,-21.41,;-10.91,-22.15,;-10.93,-23.68,;-9.63,-24.48,;-8.28,-23.75,;-6.97,-24.55,;-5.58,-23.81,;-4.24,-24.57,;-2.91,-23.79,;-2.92,-22.26,;-1.59,-21.48,;-.25,-22.24,;-.25,-23.78,;1.08,-24.54,;2.42,-23.76,;2.41,-22.22,;1.07,-21.45,;.39,-22.84,;1.9,-23.13,;-4.26,-21.49,;-5.59,-22.28,)| Show InChI InChI=1S/C20H19NO3/c22-20-15-3-1-2-4-17(15)24-18-6-5-14(11-16(18)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m0/s1 | PDB
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| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364888
(CHEMBL1950170)Show SMILES O=c1c2ccccc2oc2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:14.14,(8.61,-19.89,;8.6,-21.43,;7.28,-22.19,;5.96,-21.39,;4.61,-22.15,;4.6,-23.69,;5.91,-24.48,;7.26,-23.72,;8.6,-24.48,;9.91,-23.71,;11.25,-24.49,;12.59,-23.71,;12.58,-22.18,;13.92,-21.41,;15.25,-22.18,;15.25,-23.72,;16.57,-24.49,;17.92,-23.73,;17.92,-22.18,;16.58,-21.4,;15.89,-22.79,;17.4,-23.09,;11.25,-21.4,;9.92,-22.19,)| Show InChI InChI=1S/C20H19NO3/c22-20-15-3-1-2-4-17(15)24-18-6-5-14(11-16(18)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1 | PDB
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| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50388869
(CHEMBL2062932)Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(N)c(I)c1 |r| Show InChI InChI=1S/C14H19IN2O2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-11(16)10(15)8-9/h5-6,8,12-13,17H,2-4,7,16H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 9.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50467742
(CHEMBL4292366)Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)c3cc(CN=[N+]=[N-])cc(c3)N=[N+]=[N-])ccc12)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H29FN8O2/c1-37(2)11-3-10-28(23-5-7-24(29)8-6-23)26-9-4-19(12-22(26)18-39-28)16-32-27(38)21-13-20(17-33-35-30)14-25(15-21)34-36-31/h4-9,12-15H,3,10-11,16-18H2,1-2H3,(H,32,38)/t28-/m0/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method |
Bioorg Med Chem Lett 28: 3431-3435 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364862
(CHEMBL1950143)Show SMILES CN1CCC[C@H]1COc1ccc2-c3ccc(OC[C@@H]4CCCN4C)cc3C(=O)c2c1 |r| Show InChI InChI=1S/C25H30N2O3/c1-26-11-3-5-17(26)15-29-19-7-9-21-22-10-8-20(14-24(22)25(28)23(21)13-19)30-16-18-6-4-12-27(18)2/h7-10,13-14,17-18H,3-6,11-12,15-16H2,1-2H3/t17-,18-/m0/s1 | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364866
(CHEMBL1950147)Show SMILES CN1CC[C@H](C1)Oc1ccc2-c3ccc(O[C@@H]4CCN(C)C4)cc3C(=O)c2c1 |r| Show InChI InChI=1S/C23H26N2O3/c1-24-9-7-17(13-24)27-15-3-5-19-20-6-4-16(28-18-8-10-25(2)14-18)12-22(20)23(26)21(19)11-15/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3/t17-,18-/m1/s1 | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364878
(CHEMBL1950159)Show SMILES O=C1c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:13.13,(7.41,6.4,;7.41,4.86,;6.15,3.96,;4.66,4.29,;3.62,3.14,;4.1,1.68,;5.59,1.36,;6.63,2.5,;8.16,2.5,;9.17,1.34,;10.69,1.63,;11.18,3.09,;12.7,3.38,;13.71,2.22,;13.2,.77,;14.21,-.39,;15.73,-.1,;16.23,1.36,;15.22,2.53,;14.12,1.44,;15.45,.67,;10.18,4.25,;8.66,3.94,)| Show InChI InChI=1S/C20H19NO2/c22-20-17-4-2-1-3-15(17)16-6-5-14(11-18(16)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1 | PDB
Reactome pathway
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM50005536
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2 | Reactome pathway
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50327148
((R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)...)Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Mylan School of Pharmacy
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig |
Bioorg Med Chem 19: 504-12 (2011)
Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM22165
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 | Reactome pathway
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364905
(CHEMBL1950136)Show SMILES CC[N+](C)(CC)CCOc1ccc2-c3ccc(OCC[N+](C)(CC)CC)cc3C(=O)c2c1 Show InChI InChI=1S/C27H40N2O3/c1-7-28(5,8-2)15-17-31-21-11-13-23-24-14-12-22(20-26(24)27(30)25(23)19-21)32-18-16-29(6,9-3)10-4/h11-14,19-20H,7-10,15-18H2,1-6H3/q+2 | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50062915
(CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...)Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364876
(CHEMBL1950157)Show SMILES O=C1c2cc(ccc2-c2ccc(cc12)N1C[C@@H]2CN[C@@H]2C1)N1C[C@@H]2CN[C@@H]2C1 |r| Show InChI InChI=1S/C23H24N4O/c28-23-19-5-15(26-9-13-7-24-21(13)11-26)1-3-17(19)18-4-2-16(6-20(18)23)27-10-14-8-25-22(14)12-27/h1-6,13-14,21-22,24-25H,7-12H2/t13-,14-,21+,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 |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM50010196
((R)-3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)Show SMILES COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7| Show InChI InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3 | Reactome pathway
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM86701
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4| Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3 | Reactome pathway
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364886
(CHEMBL1950168)Show SMILES CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccccc3S(=O)(=O)c2c1 |r| Show InChI InChI=1S/C18H18N2O2S/c1-19-9-12-10-20(11-16(12)19)13-6-7-15-14-4-2-3-5-17(14)23(21,22)18(15)8-13/h2-8,12,16H,9-11H2,1H3/t12-,16+/m0/s1 | PDB
Reactome pathway
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| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50062915
(CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...)Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1 | NCI pathway
Reactome pathway
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Mylan School of Pharmacy
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig |
Bioorg Med Chem 19: 504-12 (2011)
Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567 |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM20464
((2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyri...)Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)Nc2ccc3cccnc3c2)c(n1)N1CCCCC1 Show InChI InChI=1S/C23H21F3N4O/c24-23(25,26)20-10-7-17(22(29-20)30-13-2-1-3-14-30)8-11-21(31)28-18-9-6-16-5-4-12-27-19(16)15-18/h4-12,15H,1-3,13-14H2,(H,28,31)/b11-8+ | PDB
MMDB
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| 27 | -43.2 | n/a | n/a | 34 | n/a | n/a | 7.4 | 25 |
Abbott Laboratories
| Assay Description
The hTRPV1-expressing CHO cell membranes were incubated with [3H]A-778317 and test compounds to establish equilibrium. After incubation was terminate... |
J Pharmacol Exp Ther 323: 285-93 (2007)
Article DOI: 10.1124/jpet.107.124305
BindingDB Entry DOI: 10.7270/Q28K77B0 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364885
(CHEMBL1950166)Show SMILES O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:14.14,(-4.86,-11.54,;-5.64,-12.87,;-6.4,-11.53,;-6.89,-13.77,;-8.39,-13.44,;-9.43,-14.59,;-8.95,-16.05,;-7.45,-16.38,;-6.42,-15.23,;-4.88,-15.23,;-3.87,-16.4,;-2.35,-16.1,;-1.86,-14.64,;-.35,-14.35,;.67,-15.51,;.16,-16.96,;1.17,-18.12,;2.68,-17.83,;3.19,-16.37,;2.17,-15.2,;1.08,-16.29,;2.41,-17.06,;-2.87,-13.48,;-4.39,-13.79,)| Show InChI InChI=1S/C19H19NO3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20/h1-6,11,13,17H,7-10,12H2/t17-/m1/s1 | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50293604
(1-(4-amino-3-iodophenyl)-2-pyrrolidin-1-yl-pentan-...)Show InChI InChI=1S/C15H21IN2O/c1-2-5-14(18-8-3-4-9-18)15(19)11-6-7-13(17)12(16)10-11/h6-7,10,14H,2-5,8-9,17H2,1H3 | NCI pathway
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University Mylan School of Pharmacy
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting |
Bioorg Med Chem 17: 3770-4 (2009)
Article DOI: 10.1016/j.bmc.2009.04.057
BindingDB Entry DOI: 10.7270/Q2SJ1KN6 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM22165
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 | Reactome pathway
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| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM50005536
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2 | Reactome pathway
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| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 575-83 (2005)
Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50388870
(CHEMBL2062933)Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(cc1)N=[N+]=[N-] |r| Show InChI InChI=1S/C14H18N4O2/c1-20-14(19)13(12-4-2-3-9-16-12)10-5-7-11(8-6-10)17-18-15/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1 | NCI pathway
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting |
ACS Med Chem Lett 3: 378-382 (2012)
Article DOI: 10.1021/ml3000098
BindingDB Entry DOI: 10.7270/Q2FX7BHG |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50364867
(CHEMBL1950148)Show SMILES CN1CCC(CC1)Oc1ccc2-c3ccc(OC4CCN(C)CC4)cc3C(=O)c2c1 Show InChI InChI=1S/C25H30N2O3/c1-26-11-7-17(8-12-26)29-19-3-5-21-22-6-4-20(16-24(22)25(28)23(21)15-19)30-18-9-13-27(2)14-10-18/h3-6,15-18H,7-14H2,1-2H3 | PDB
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain |
Bioorg Med Chem Lett 22: 1633-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W |
More data for this
Ligand-Target Pair | |
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