Found 46 hits of Enzyme Inhibition Constant Data 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 dopamine transporter
(Homo sapiens (Human)) | BDBM50334458
(CHEMBL1643901 | N-(3-Fluorobenzyl)-N-methyl-8-amin...)Show SMILES CN(Cc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:14.20,10:20:18.19:16,12:19:16:14.20,13:14:18.19:16| Show InChI InChI=1S/C19H22FN/c1-21(8-9-3-2-4-10(20)5-9)19-16-12-7-13-15-11(12)6-14(16)17(15)18(13)19/h2-5,11-19H,6-8H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet 
| 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 |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026948
((trans) [3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct...)Show SMILES CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1 |wD:11.13,4.3,(7.55,1.59,;6.22,.82,;4.89,1.59,;6.22,-.68,;4.89,-1.49,;3.54,-.72,;2.22,-1.49,;2.22,-3.03,;3.54,-3.8,;4.09,-2.55,;2.77,-2.03,;4.89,-3.03,;6.2,-3.8,;6.2,-5.34,;7.55,-6.11,;8.89,-5.34,;10.21,-6.11,;8.87,-3.8,;10.2,-2.99,;7.54,-3.03,)| Show InChI InChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50175145
(8-(2-aminoethyl)-N-(bis(4-fluorophenyl)methyl)-8-a...)Show SMILES NCCN1C2CCC1CC(C2)NC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:2:3:5.6:8.10.9,THB:11:9:5.6:3| Show InChI InChI=1S/C22H27F2N3/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)26-19-13-20-9-10-21(14-19)27(20)12-11-25/h1-8,19-22,26H,9-14,25H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334461
(2-butyl-3-(4-chlorophenyl)-1-azabicyclo[2.2.2]oct-...)Show SMILES CCCCC1=C(C2CCN1CC2)c1ccc(Cl)cc1 |t:4,(.06,-16.55,;-1.41,-17.03,;-2.55,-16,;-4.01,-16.47,;-5.2,-15.49,;-5.2,-13.3,;-7.34,-12.86,;-6.01,-13.62,;-6.01,-15.16,;-7.35,-15.93,;-8.69,-15.16,;-8.66,-13.62,;-3.99,-12.34,;-2.55,-12.89,;-1.36,-11.93,;-1.59,-10.41,;-.39,-9.44,;-3.03,-9.85,;-4.23,-10.82,)| Show InChI InChI=1S/C17H22ClN/c1-2-3-4-16-17(13-5-7-15(18)8-6-13)14-9-11-19(16)12-10-14/h5-8,14H,2-4,9-12H2,1H3 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334459
((1S,2S,3S,5R)-methyl 8-(3-iodoallyl)-3-p-tolyl-8-a...)Show SMILES COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I |r,TLB:19:18:10.9.4:7.6| Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16-,17+,18+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(RAT) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50026948
((trans) [3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct...)Show SMILES CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1 |wD:11.13,4.3,(7.55,1.59,;6.22,.82,;4.89,1.59,;6.22,-.68,;4.89,-1.49,;3.54,-.72,;2.22,-1.49,;2.22,-3.03,;3.54,-3.8,;4.09,-2.55,;2.77,-2.03,;4.89,-3.03,;6.2,-3.8,;6.2,-5.34,;7.55,-6.11,;8.89,-5.34,;10.21,-6.11,;8.87,-3.8,;10.2,-2.99,;7.54,-3.03,)| Show InChI InChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1 | Reactome pathway
KEGG
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026948
((trans) [3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct...)Show SMILES CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1 |wD:11.13,4.3,(7.55,1.59,;6.22,.82,;4.89,1.59,;6.22,-.68,;4.89,-1.49,;3.54,-.72,;2.22,-1.49,;2.22,-3.03,;3.54,-3.8,;4.09,-2.55,;2.77,-2.03,;4.89,-3.03,;6.2,-3.8,;6.2,-5.34,;7.55,-6.11,;8.89,-5.34,;10.21,-6.11,;8.87,-3.8,;10.2,-2.99,;7.54,-3.03,)| Show InChI InChI=1S/C17H23Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12,14,17H,3-6,10H2,1-2H3/t11?,12?,14-,17-/m0/s1 | PDB
KEGG
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of SERT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 101 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(RAT) | BDBM50334457
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14| Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 198 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50334459
((1S,2S,3S,5R)-methyl 8-(3-iodoallyl)-3-p-tolyl-8-a...)Show SMILES COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I |r,TLB:19:18:10.9.4:7.6| Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16-,17+,18+/m1/s1 | PDB
KEGG
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of SERT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M4
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 705 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of muscarinic M4 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50334459
((1S,2S,3S,5R)-methyl 8-(3-iodoallyl)-3-p-tolyl-8-a...)Show SMILES COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I |r,TLB:19:18:10.9.4:7.6| Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16-,17+,18+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(RAT) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of muscarinic M3 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(RAT) | BDBM50334458
(CHEMBL1643901 | N-(3-Fluorobenzyl)-N-methyl-8-amin...)Show SMILES CN(Cc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:14.20,10:20:18.19:16,12:19:16:14.20,13:14:18.19:16| Show InChI InChI=1S/C19H22FN/c1-21(8-9-3-2-4-10(20)5-9)19-16-12-7-13-15-11(12)6-14(16)17(15)18(13)19/h2-5,11-19H,6-8H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.57E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 1.68E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M5
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.83E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of muscarinic M5 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.07E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of alpha2C adrenergic receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M1
(Homo sapiens (Human)) | BDBM50175145
(8-(2-aminoethyl)-N-(bis(4-fluorophenyl)methyl)-8-a...)Show SMILES NCCN1C2CCC1CC(C2)NC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:2:3:5.6:8.10.9,THB:11:9:5.6:3| Show InChI InChI=1S/C22H27F2N3/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)26-19-13-20-9-10-21(14-19)27(20)12-11-25/h1-8,19-22,26H,9-14,25H2 | UniProtKB/SwissProt
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PC sid
UniChem
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| Article
PubMed
| 2.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of muscarinic M1 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Homo sapiens (Human)) | BDBM50334457
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14| Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
| Article
PubMed
| 2.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of H2 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M2
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 2.29E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of muscarinic M2 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
| Article
PubMed
| 2.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of H1 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334457
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14| Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 3.44E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 3.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.42E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of H2 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Homo sapiens (Human)) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of H2 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 5.22E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of dopamine D3 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50334457
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14| Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
Similars
| Article
PubMed
| 5.88E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of 5HT2A receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of 5HT2B receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of 5HT2B receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50334457
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14| Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of dopamine D3 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 7.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of alpha2A adrenergic receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of 5HT2A receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
D(1B) dopamine receptor
(Homo sapiens (Human)) | BDBM50334458
(CHEMBL1643901 | N-(3-Fluorobenzyl)-N-methyl-8-amin...)Show SMILES CN(Cc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:11:18:16:14.20,10:20:18.19:16,12:19:16:14.20,13:14:18.19:16| Show InChI InChI=1S/C19H22FN/c1-21(8-9-3-2-4-10(20)5-9)19-16-12-7-13-15-11(12)6-14(16)17(15)18(13)19/h2-5,11-19H,6-8H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
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UniChem
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PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of dopamine D5 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50334456
(CHEMBL1643902 | N-(2-(3'-Fluorophenyl)ethyl)-N-met...)Show SMILES CN(CCc1cccc(F)c1)[C@@H]1C2C3CC4C5CC(C2C35)C14 |r,THB:12:19:17:15.21,11:21:19.20:17,13:20:17:15.21,14:15:19.20:17| Show InChI InChI=1S/C20H24FN/c1-22(6-5-10-3-2-4-11(21)7-10)20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h2-4,7,12-20H,5-6,8-9H2,1H3/t12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of dopamine D3 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50334457
(CHEMBL1643899 | N-(3-Fluorobenzyl)-8-aminopentacyc...)Show SMILES Fc1cccc(CN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:9:16:14:12.18,8:18:16.17:14,10:17:14:12.18,11:12:16.17:14| Show InChI InChI=1S/C18H20FN/c19-9-3-1-2-8(4-9)7-20-18-15-11-6-12-14-10(11)5-13(15)16(14)17(12)18/h1-4,10-18,20H,5-7H2/t10?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1 | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK cells |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50334455
(CHEMBL1643900 | N-(2-(3'-Fluorophenyl)ethyl)-8-ami...)Show SMILES Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15| Show InChI InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2/t11?,12?,13?,14?,15?,16?,17?,18?,19-/m0/s1 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
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PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of 5HT6 receptor |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50334460
(((1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicy...)Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(I)cc1)C(=O)N1CCCC1 |r,TLB:0:1:7.8.6:3.4| Show InChI InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-/m0/s1 | NCI pathway
Reactome pathway
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| Article
PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50323775
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7| Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of DAT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50334460
(((1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicy...)Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(I)cc1)C(=O)N1CCCC1 |r,TLB:0:1:7.8.6:3.4| Show InChI InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-/m0/s1 | PDB
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PubMed
| n/a | n/a | 991 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of SERT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50323775
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7| Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1 | PDB
KEGG
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PC sid
UniChem
Similars
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PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of SERT |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50323775
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7| Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1 | Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50334460
(((1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicy...)Show SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(I)cc1)C(=O)N1CCCC1 |r,TLB:0:1:7.8.6:3.4| Show InChI InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-/m0/s1 | Reactome pathway
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PubMed
| n/a | n/a | 1.73E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description
Inhibition of NET |
Bioorg Med Chem Lett 21: 38-41 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.075
BindingDB Entry DOI: 10.7270/Q20K28VR |
More data for this
Ligand-Target Pair | |
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