Found 365 hits with Last Name = 'scheunemann' and Initial = 'm' 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 |
|---|
Vesicular acetylcholine transporter
(Torpedo californica) | BDBM50039623
((2R,3R)-5-Amino-3-(4-phenyl-piperidin-1-yl)-1,2,3,...)Show SMILES Nc1cccc2C[C@@H](O)[C@@H](Cc12)N1CCC(CC1)c1ccccc1 Show InChI InChI=1S/C21H26N2O/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14,22H2/t20-,21-/m1/s1 | UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Radiopharmaceutical Cancer Research
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles |
Eur J Med Chem 100: 50-67 (2015)
Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1 |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Torpedo californica) | BDBM50039613
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1 | UniProtKB/SwissProt
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| CHEMBL
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| Article
PubMed
| 0.0550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Radiopharmaceutical Cancer Research
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles |
Eur J Med Chem 100: 50-67 (2015)
Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50259004
(1'-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4'pip...)Show InChI InChI=1S/C19H20FNO/c20-17-7-5-15(6-8-17)13-21-11-9-19(10-12-21)18-4-2-1-3-16(18)14-22-19/h1-8H,9-14H2 | PDB
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Homo sapiens (Human)) | BDBM50393252
(CHEMBL2151570)Show SMILES C1CN2CCC1[C@H](C2)Oc1ccc(nn1)-c1ccc2[nH]ccc2c1 |r,wU:6.9,(10.31,-30.96,;10.31,-32.5,;11.64,-33.26,;10.9,-31.9,;12.4,-31.51,;11.64,-30.18,;12.97,-30.96,;12.97,-32.5,;14.31,-30.2,;15.64,-30.97,;16.97,-30.21,;18.3,-30.98,;18.3,-32.52,;16.96,-33.29,;15.63,-32.51,;19.62,-33.3,;19.61,-34.84,;20.94,-35.61,;22.28,-34.84,;23.75,-35.31,;24.65,-34.07,;23.75,-32.82,;22.28,-33.3,;20.95,-32.53,)| Show InChI InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mahidol University
Curated by ChEMBL
| Assay Description
Displacement of [3H]A-585539 from alpha7 nAChR in human cerebral cortex membranes after 75 mins by scintillation counting |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50218673
(2-(2-((dimethylamino)methyl)-4-fluorophenylthio)-5...)Show InChI InChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3 | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from SERT in rat brain |
Bioorg Med Chem Lett 17: 4991-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50218674
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheny...)Show InChI InChI=1S/C16H16FN3S/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3 | PDB
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| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from SERT in rat brain |
Bioorg Med Chem Lett 17: 4991-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Torpedo californica) | BDBM50095010
(CHEMBL264437)Show SMILES O[C@@H]1CC=CC[C@H]1N1CCC(CC1)c1ccccc1 |c:3| Show InChI InChI=1S/C17H23NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-7,15-17,19H,8-13H2/t16-,17-/m1/s1 | UniProtKB/SwissProt
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| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Radiopharmaceutical Cancer Research
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles |
Eur J Med Chem 100: 50-67 (2015)
Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50218670
(5-chloro-2-(2-((dimethylamino)methyl)-4-fluorophen...)Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-7-12(17)4-6-14(10)20-15-5-3-11(16)8-13(15)18/h3-8H,9,18H2,1-2H3 | PDB
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| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from SERT in rat brain |
Bioorg Med Chem Lett 17: 4991-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22416
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells |
Bioorg Med Chem Lett 18: 4727-30 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22416
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hadassah-Hebrew University Hospital
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells |
Bioorg Med Chem 16: 6364-70 (2008)
Article DOI: 10.1016/j.bmc.2008.05.006
BindingDB Entry DOI: 10.7270/Q218368W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50600964
(CHEMBL5181335)Show SMILES Cc1s\c(=N/C(=O)C2C(C)(C)C2(C)C)n(CCCC[18F])c1C | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22416
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | PDB
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| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem Lett 18: 4727-30 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22416
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | PDB
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| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hadassah-Hebrew University Hospital
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem 16: 6364-70 (2008)
Article DOI: 10.1016/j.bmc.2008.05.006
BindingDB Entry DOI: 10.7270/Q218368W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Gamma-aminobutyric acid receptor subunit alpha-1
(Rattus norvegicus (Rat)) | BDBM86522
(CAS_325715-02-4 | Indiplon)Show SMILES CN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C(=O)c1cccs1 Show InChI InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3 | PDB
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| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
ABX advanced biochemical compounds GmbH
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro15-1788 from GABAA alpha1 receptor in Sprague-Dawley rat cerebral cortex membrane |
Bioorg Med Chem 16: 1184-94 (2008)
Article DOI: 10.1016/j.bmc.2007.10.079
BindingDB Entry DOI: 10.7270/Q2QR4XZZ |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Rattus norvegicus (Rat)) | BDBM86522
(CAS_325715-02-4 | Indiplon)Show SMILES CN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C(=O)c1cccs1 Show InChI InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3 | PDB
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| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
ABX advanced biochemical compounds GmbH
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro15-1788 from GABAA alpha-1 receptor in Sprague-Dawley rat cerebellar membrane |
Bioorg Med Chem 16: 1184-94 (2008)
Article DOI: 10.1016/j.bmc.2007.10.079
BindingDB Entry DOI: 10.7270/Q2QR4XZZ |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50600961
(CHEMBL5198892)Show SMILES FCCCCn1c2ncccc2cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O |TLB:16:17:20:23.24.22,THB:25:17:20:23.24.22,25:23:20:26.17.18,22:21:18:25.23.24,22:23:20.21.26:18| | PDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50600966
(CHEMBL5205138)Show SMILES [2H]C([2H])([18F])C([2H])([2H])C([2H])([2H])OC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1 |r| | PDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50110788
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3 | PDB
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| 0.620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from SERT in rat brain |
Bioorg Med Chem Lett 17: 4991-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50010588
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 | PDB
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| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hadassah-Hebrew University Hospital
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem 16: 6364-70 (2008)
Article DOI: 10.1016/j.bmc.2008.05.006
BindingDB Entry DOI: 10.7270/Q218368W |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50110788
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3 | PDB
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| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem Lett 18: 4727-30 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50259001
(1'-(4-Fluorobenzyl)-3-methoxy-3H-spiro[[2]benzofur...)Show InChI InChI=1S/C20H22FNO2/c1-23-19-17-4-2-3-5-18(17)20(24-19)10-12-22(13-11-20)14-15-6-8-16(21)9-7-15/h2-9,19H,10-14H2,1H3 | PDB
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| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50258915
(1'-(4-Fluorobenzyl)-3H-spiro[[2]benzofuran-1,4'-pi...)Show InChI InChI=1S/C20H19FN2O/c21-16-7-5-15(6-8-16)14-23-11-9-20(10-12-23)18-4-2-1-3-17(18)19(13-22)24-20/h1-8,19H,9-12,14H2 | PDB
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| 0.860 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50600965
(CHEMBL5182619)Show SMILES COc1cccc2c1n(CCOCCC[18F])cc(C(=O)NC13CC4CC(CC(C4)C1)C3)c2=O |TLB:24:25:23.22.28:29,THB:24:23:29:30.25.26,26:25:22:28.27.29,26:27:30.25.24:22| | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Torpedo californica) | BDBM50018094
((1R,2R)-2-(4-Phenyl-piperidin-1-yl)-cyclohexanol |...)Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1 | UniProtKB/SwissProt
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Radiopharmaceutical Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to VAChT Torpedo californica electric organ synaptic vesicles |
Eur J Med Chem 100: 50-67 (2015)
Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM92878
(Quinuclidine analogue, 5)Show SMILES O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,(7.05,2.04,;7.05,3.58,;5.72,4.35,;4.39,3.58,;3.05,4.35,;1.72,3.58,;1.72,2.04,;3.05,1.27,;2.83,2.56,;3.77,3.23,;4.39,2.04,;5.72,1.27,;5.72,-.27,;4.39,-1.04,;4.39,-2.58,;5.72,-3.35,;7.05,-2.58,;7.05,-1.04,;8.39,4.35,;9.53,3.31,;10.87,4.08,;12.33,3.61,;13.47,4.64,;13.15,6.15,;11.69,6.62,;10.55,5.59,;9.01,5.75,)| Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18?,21-/m1/s1 | PDB
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Mahidol University
Curated by ChEMBL
| Assay Description
Displacement of [3H]MLA from alpha7 nAChR in rat hippocampal membranes |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50108659
(1'-benzyl-3-methoxy-3H-spiro[2-benzofuran-1,4'-pip...)Show InChI InChI=1S/C20H23NO2/c1-22-19-17-9-5-6-10-18(17)20(23-19)11-13-21(14-12-20)15-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3 | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Rattus norvegicus) | BDBM50039613
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1 | KEGG
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Radiopharmaceutical Cancer Research
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competit... |
Eur J Med Chem 100: 50-67 (2015)
Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50258916
(3-Allyl-1'-(4-fluorobenzyl)-3H-spiro[[2]benzofuran...)Show InChI InChI=1S/C22H24FNO/c1-2-5-21-19-6-3-4-7-20(19)22(25-21)12-14-24(15-13-22)16-17-8-10-18(23)11-9-17/h2-4,6-11,21H,1,5,12-16H2 | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50600962
(CHEMBL5186632)Show SMILES Fc1ccc(Cn2c3ncccc3cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2=O)cc1 |TLB:21:22:20.19.25:26,THB:21:20:26:27.22.23,23:22:19:25.24.26,23:24:27.22.21:19| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50029958
(CHEMBL3353439)Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)| Show InChI InChI=1S/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29) | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50010588
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 | PDB
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| 2.03 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hadassah-Hebrew University Hospital
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells |
Bioorg Med Chem 16: 6364-70 (2008)
Article DOI: 10.1016/j.bmc.2008.05.006
BindingDB Entry DOI: 10.7270/Q218368W |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50110788
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3 | PDB
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| 2.03 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells |
Bioorg Med Chem Lett 18: 4727-30 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50218671
(2-(4-chloro-2-((dimethylamino)methyl)phenoxy)-5-fl...)Show InChI InChI=1S/C15H16ClFN2O/c1-19(2)9-10-7-11(16)3-5-14(10)20-15-6-4-12(17)8-13(15)18/h3-8H,9,18H2,1-2H3 | PDB
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| 2.06 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from SERT in rat brain |
Bioorg Med Chem Lett 17: 4991-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50534298
(CHEMBL4438684)Show SMILES Fc1cccc(c1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wD:12.13,THB:9:12:15.16:19.18,(44.38,-22.41,;43.62,-21.07,;44.4,-19.74,;43.62,-18.4,;42.09,-18.4,;41.32,-19.73,;42.08,-21.06,;39.78,-19.72,;38.73,-20.85,;37.33,-20.2,;37.51,-18.67,;39.02,-18.37,;35.98,-20.95,;35.78,-22.34,;34.25,-21.68,;32.88,-22.31,;33.16,-20.92,;34.51,-20.31,;34.44,-18.67,;33.99,-19.78,)| Show InChI InChI=1S/C15H17FN4/c16-13-3-1-2-12(8-13)14-9-20(18-17-14)15-10-19-6-4-11(15)5-7-19/h1-3,8-9,11,15H,4-7,10H2/t15-/m1/s1 | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mahidol University
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Homo sapiens (Human)) | BDBM50433470
(CHEMBL2380928)Show SMILES FCCn1ccc2ccc(cc12)-c1nnc(o1)N1CCN2CCC1CC2 |(20.47,-8.19,;19.69,-9.52,;18.15,-9.5,;17.39,-8.17,;18.31,-6.92,;17.41,-5.67,;15.94,-6.14,;14.6,-5.37,;13.27,-6.14,;13.27,-7.67,;14.6,-8.44,;15.93,-7.68,;11.94,-8.44,;11.46,-9.91,;9.92,-9.91,;9.44,-8.44,;10.69,-7.53,;7.97,-7.96,;7.76,-6.43,;6.44,-5.64,;4.99,-6.19,;4.52,-7.65,;5.37,-8.93,;6.91,-9.07,;5.9,-8.06,;6.43,-7.06,)| Show InChI InChI=1S/C19H22FN5O/c20-6-10-24-9-3-14-1-2-15(13-17(14)24)18-21-22-19(26-18)25-12-11-23-7-4-16(25)5-8-23/h1-3,9,13,16H,4-8,10-12H2 | PDB
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Helmholtz-Zentrum Dresden-Rossendorf
Curated by ChEMBL
| Assay Description
Displacement of [3H]-methyllycaconitine from human alpha7 nAChR transfected in human SH-SY5Y cells after 240 mins by liquid scintillation counting an... |
Bioorg Med Chem 21: 2635-42 (2013)
Article DOI: 10.1016/j.bmc.2013.02.018
BindingDB Entry DOI: 10.7270/Q28K7BFK |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50534286
(CHEMBL4453542)Show SMILES Oc1ccc(cc1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wD:12.13,THB:9:12:15.16:19.18,(23.93,-41.63,;22.38,-41.63,;21.61,-42.96,;20.07,-42.95,;19.31,-41.61,;20.07,-40.28,;21.61,-40.28,;17.76,-41.61,;16.72,-42.74,;15.32,-42.09,;15.5,-40.56,;17.01,-40.26,;13.97,-42.84,;13.77,-44.23,;12.24,-43.57,;10.87,-44.2,;11.15,-42.81,;12.5,-42.2,;12.43,-40.56,;11.98,-41.67,)| Show InChI InChI=1S/C15H18N4O/c20-13-3-1-11(2-4-13)14-9-19(17-16-14)15-10-18-7-5-12(15)6-8-18/h1-4,9,12,15,20H,5-8,10H2/t15-/m1/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mahidol University
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50534287
(CHEMBL4519018)Show SMILES CN1C2CCCC1CC(C2)Nc1ccccc1Br |TLB:0:1:7.9.8:3.5.4,10:8:1:3.5.4| Show InChI InChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3 | PDB
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| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mahidol University
Curated by ChEMBL
| Assay Description
Binding affinity to alpha3beta4 nAChR (unknown origin) |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Vesicular acetylcholine transporter
(Torpedo californica) | BDBM50292907
((+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-te...)Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1 | UniProtKB/SwissProt
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| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Radiopharmaceutical Cancer Research
Curated by ChEMBL
| Assay Description
Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles |
Eur J Med Chem 100: 50-67 (2015)
Article DOI: 10.1016/j.ejmech.2015.05.033
BindingDB Entry DOI: 10.7270/Q28C9XZ1 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50600942
(CHEMBL5173419)Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cc(cnc2n(Cc2cccc(F)c2)c1=O)-c1ccco1 |r,wD:4.7,1.0,(8.58,5,;7.24,4.23,;5.91,5,;4.57,4.23,;4.57,2.69,;5.91,1.92,;7.24,2.69,;3.24,1.92,;1.91,2.69,;1.91,4.23,;.58,1.92,;-.76,2.69,;-2.09,1.93,;-3.42,2.7,;-4.75,1.93,;-4.75,.38,;-3.42,-.38,;-2.09,.39,;-.75,-.39,;-.75,-1.93,;.58,-2.7,;.58,-4.24,;1.92,-5,;3.25,-4.24,;3.25,-2.69,;4.58,-1.93,;1.92,-1.93,;.58,.39,;1.91,-.38,;-6.09,2.7,;-6.42,4.19,;-7.96,4.36,;-8.58,2.99,;-7.42,1.93,)| | PDB
NCI pathway
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UniChem
| Article
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50218675
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheno...)Show InChI InChI=1S/C16H16FN3O/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3 | PDB
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| 2.91 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]paroxetine from SERT in rat brain |
Bioorg Med Chem Lett 17: 4991-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50500410
(CHEMBL3745799)Show SMILES Fc1ccc(cc1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wU:12.13,(-3.22,5.47,;-2.65,4.39,;-1.11,4.33,;-.39,2.97,;-1.2,1.67,;-2.75,1.72,;-3.47,3.08,;-.59,.25,;.92,-.08,;1.05,-1.6,;-.35,-2.23,;-1.37,-1.07,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)| Show InChI InChI=1S/C15H17FN4/c16-13-3-1-11(2-4-13)14-9-20(18-17-14)15-10-19-7-5-12(15)6-8-19/h1-4,9,12,15H,5-8,10H2/t15-/m1/s1 | PDB
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| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mahidol University
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50259002
(1'-(4-Fluorobenzyl)-3H-spiro[[2]benzofuran-1,4'-pi...)Show InChI InChI=1S/C19H20FNO2/c20-15-7-5-14(6-8-15)13-21-11-9-19(10-12-21)17-4-2-1-3-16(17)18(22)23-19/h1-8,18,22H,9-13H2 | PDB
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50600948
(CHEMBL5199801)Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cc(cnc2n(CCCCF)c1=O)-c1ccco1 |r,wD:4.7,1.0,(8.55,5.78,;7.22,5.01,;5.88,5.78,;4.55,5.01,;4.55,3.47,;5.88,2.7,;7.22,3.47,;3.21,2.7,;1.88,3.47,;1.88,5.01,;.55,2.7,;-.79,3.46,;-2.12,2.7,;-3.45,3.47,;-4.78,2.7,;-4.78,1.15,;-3.44,.39,;-2.12,1.16,;-.78,.39,;-.78,-1.15,;-2.11,-1.92,;-2.11,-3.47,;-3.45,-4.24,;-3.45,-5.78,;.55,1.16,;1.88,.39,;-6.11,3.47,;-6.27,5,;-7.78,5.32,;-8.55,3.99,;-7.52,2.84,)| | PDB
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| PC cid
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UniChem
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Homo sapiens (Human)) | BDBM50534288
(CHEMBL4472617)Show SMILES Oc1ccc(cc1)-c1cn(nn1)C1CN2CCC1CC2 |THB:9:12:15.16:19.18,(23.93,-41.63,;22.38,-41.63,;21.61,-42.96,;20.07,-42.95,;19.31,-41.61,;20.07,-40.28,;21.61,-40.28,;17.76,-41.61,;16.72,-42.74,;15.32,-42.09,;15.5,-40.56,;17.01,-40.26,;13.97,-42.84,;13.77,-44.23,;12.24,-43.57,;10.87,-44.2,;11.15,-42.81,;12.5,-42.2,;12.43,-40.56,;11.98,-41.67,)| Show InChI InChI=1S/C15H18N4O/c20-13-3-1-11(2-4-13)14-9-19(17-16-14)15-10-18-7-5-12(15)6-8-18/h1-4,9,12,15,20H,5-8,10H2 | PDB
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| PC cid
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| Article
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| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mahidol University
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting |
ACS Med Chem Lett 7: 890-895 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00146
BindingDB Entry DOI: 10.7270/Q2ZW1QDQ |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50600963
(CHEMBL5183565)Show SMILES FCCOCCn1c2ncccc2cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O |TLB:21:22:20.19.25:26,THB:21:20:26:27.22.23,23:22:19:25.24.26,23:24:27.22.21:19| | PDB
NCI pathway
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UniChem
| Article
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00256
BindingDB Entry DOI: 10.7270/Q2Z89HGZ |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis |
Bioorg Med Chem 17: 3630-41 (2009)
Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50102006
(3-[4-(6-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-c...)Show SMILES COc1ccc2CN(CCc2c1)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)C#N |r,wU:12.13,15.20,(10.58,5.27,;9.25,6.04,;7.91,5.27,;7.91,3.73,;6.57,2.97,;5.25,3.74,;3.93,2.97,;2.59,3.75,;2.59,5.28,;3.93,6.05,;5.26,5.28,;6.59,6.04,;1.26,2.98,;1.26,1.44,;-.07,.67,;-1.41,1.45,;-1.41,2.97,;-.08,3.75,;-2.74,.67,;-2.89,-.87,;-4.41,-1.2,;-5.19,.14,;-6.69,.45,;-7.18,1.91,;-6.15,3.07,;-4.64,2.76,;-4.16,1.3,;-6.63,4.53,;-7.11,5.99,)| Show InChI InChI=1S/C25H27N3O/c1-29-22-8-5-20-16-28(11-10-19(20)13-22)21-6-3-18(4-7-21)24-15-27-25-9-2-17(14-26)12-23(24)25/h2,5,8-9,12-13,15,18,21,27H,3-4,6-7,10-11,16H2,1H3/t18-,21+ | PDB
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| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem Lett 18: 4727-30 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50102005
(2-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-6-methoxy-1,...)Show InChI InChI=1S/C21H23FN2O/c1-25-19-6-4-17-14-24(10-8-15(17)11-19)9-2-3-16-13-23-21-7-5-18(22)12-20(16)21/h4-7,11-13,23H,2-3,8-10,14H2,1H3 | PDB
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| 4.11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hadassah-Hebrew University Hospital
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem 16: 6364-70 (2008)
Article DOI: 10.1016/j.bmc.2008.05.006
BindingDB Entry DOI: 10.7270/Q218368W |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM25870
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)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 | PDB
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| 4.38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut für Interdisziplinäre Isotopenforschung
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem Lett 18: 4727-30 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM25870
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)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 | PDB
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PubMed
| 4.38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hadassah-Hebrew University Hospital
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells |
Bioorg Med Chem 16: 6364-70 (2008)
Article DOI: 10.1016/j.bmc.2008.05.006
BindingDB Entry DOI: 10.7270/Q218368W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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