Found 151 hits Enz. Inhib. hit(s) with all data for entry = 50002549 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 noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459923
(CHEMBL4228464)Show SMILES [H][C@]12CC[C@](C1)([C@@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12+,15-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021897
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2/t19-,20+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to SERT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50322698
(rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-aza...)Show InChI InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50014232
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to SERT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459923
(CHEMBL4228464)Show SMILES [H][C@]12CC[C@](C1)([C@@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12+,15-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459914
(CHEMBL4227688)Show SMILES [H][C@]12CC[C@](C1)([C@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12-,15+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM388637
(AZD1858 MCJ001- SS | US9944618, Compound ID No. 17...)Show SMILES CNC[C@@H]([C@H](O)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM388637
(AZD1858 MCJ001- SS | US9944618, Compound ID No. 17...)Show SMILES CNC[C@@H]([C@H](O)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459923
(CHEMBL4228464)Show SMILES [H][C@]12CC[C@](C1)([C@@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12+,15-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50021897
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2/t19-,20+/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to DAT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM388637
(AZD1858 MCJ001- SS | US9944618, Compound ID No. 17...)Show SMILES CNC[C@@H]([C@H](O)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459914
(CHEMBL4227688)Show SMILES [H][C@]12CC[C@](C1)([C@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12-,15+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM388637
(AZD1858 MCJ001- SS | US9944618, Compound ID No. 17...)Show SMILES CNC[C@@H]([C@H](O)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459924
(CHEMBL4227100)Show SMILES [H][C@@]12CC[C@@](C1)([C@@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12-,15+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50005548
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to NET (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50021897
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2/t19-,20+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to NET (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459924
(CHEMBL4227100)Show SMILES [H][C@@]12CC[C@@](C1)([C@@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12-,15+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459920
(CHEMBL4227955)Show InChI InChI=1S/C14H17Cl2NO/c15-12-2-1-10(7-13(12)16)11-3-5-17-8-14(11)4-6-18-9-14/h1-2,7,11,17H,3-6,8-9H2/t11-,14+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50014232
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
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UniChem
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PubMed
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to DAT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459914
(CHEMBL4227688)Show SMILES [H][C@]12CC[C@](C1)([C@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12-,15+/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459938
(CHEMBL4226233)Show SMILES CN(C)C[C@@H]([C@H](O)C1CCCCC1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C21H29NO/c1-22(2)15-20(21(23)17-9-4-3-5-10-17)19-13-12-16-8-6-7-11-18(16)14-19/h6-8,11-14,17,20-21,23H,3-5,9-10,15H2,1-2H3/t20-,21-/m1/s1 | PDB
KEGG
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GoogleScholar
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| KEGG
PC cid
PC sid
UniChem
| Article
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459925
(CHEMBL4226867)Show SMILES [H][C@@]12CC[C@@](C1)([C@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12+,15-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50322698
(rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-aza...)Show InChI InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1 | Reactome pathway
KEGG
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| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459933
(CHEMBL4226242)Show InChI InChI=1S/C16H16Cl2N2/c1-20-8-12(10-5-6-14(17)15(18)7-10)11-3-2-4-16(19)13(11)9-20/h2-7,12H,8-9,19H2,1H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to NET (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459924
(CHEMBL4227100)Show SMILES [H][C@@]12CC[C@@](C1)([C@@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12-,15+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459933
(CHEMBL4226242)Show InChI InChI=1S/C16H16Cl2N2/c1-20-8-12(10-5-6-14(17)15(18)7-10)11-3-2-4-16(19)13(11)9-20/h2-7,12H,8-9,19H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to SERT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459938
(CHEMBL4226233)Show SMILES CN(C)C[C@@H]([C@H](O)C1CCCCC1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C21H29NO/c1-22(2)15-20(21(23)17-9-4-3-5-10-17)19-13-12-16-8-6-7-11-18(16)14-19/h6-8,11-14,17,20-21,23H,3-5,9-10,15H2,1-2H3/t20-,21-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50322698
(rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-aza...)Show InChI InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1 | NCI pathway
Reactome pathway
KEGG
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| Purchase
MCE
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UniChem
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PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459933
(CHEMBL4226242)Show InChI InChI=1S/C16H16Cl2N2/c1-20-8-12(10-5-6-14(17)15(18)7-10)11-3-2-4-16(19)13(11)9-20/h2-7,12H,8-9,19H2,1H3 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to DAT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459921
(CHEMBL4227753)Show SMILES [H][C@@]12CCCN1C[C@H](c1ccc(cc1)C#C)c1ccccc21 |r| Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2/t19-,20+/m1/s1 | PDB
KEGG
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| PC cid
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| Article
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to SERT (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50014232
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2 | Reactome pathway
KEGG
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to NET (unknown origin) |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 31.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459925
(CHEMBL4226867)Show SMILES [H][C@@]12CC[C@@](C1)([C@H](COC)CN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C15H19Cl2NO/c1-19-9-11-8-18-12-4-5-15(11,7-12)10-2-3-13(16)14(17)6-10/h2-3,6,11-12,18H,4-5,7-9H2,1H3/t11-,12+,15-/m0/s1 | PDB
KEGG
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| PC cid
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UniChem
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459936
(CHEMBL4227027)Show SMILES [H][C@@]12CCOC[C@]1([H])[C@@H](CCN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C14H17Cl2NO/c15-12-2-1-9(7-13(12)16)10-3-5-17-14-4-6-18-8-11(10)14/h1-2,7,10-11,14,17H,3-6,8H2/t10-,11+,14+/m0/s1 | PDB
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM82071
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | PDB
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Similars
| DrugBank
Article
PubMed
| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459936
(CHEMBL4227027)Show SMILES [H][C@@]12CCOC[C@]1([H])[C@@H](CCN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C14H17Cl2NO/c15-12-2-1-9(7-13(12)16)10-3-5-17-14-4-6-18-8-11(10)14/h1-2,7,10-11,14,17H,3-6,8H2/t10-,11+,14+/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
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PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459920
(CHEMBL4227955)Show InChI InChI=1S/C14H17Cl2NO/c15-12-2-1-10(7-13(12)16)11-3-5-17-8-14(11)4-6-18-9-14/h1-2,7,11,17H,3-6,8-9H2/t11-,14+/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459936
(CHEMBL4227027)Show SMILES [H][C@@]12CCOC[C@]1([H])[C@@H](CCN2)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C14H17Cl2NO/c15-12-2-1-9(7-13(12)16)10-3-5-17-14-4-6-18-8-11(10)14/h1-2,7,10-11,14,17H,3-6,8H2/t10-,11+,14+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459938
(CHEMBL4226233)Show SMILES CN(C)C[C@@H]([C@H](O)C1CCCCC1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C21H29NO/c1-22(2)15-20(21(23)17-9-4-3-5-10-17)19-13-12-16-8-6-7-11-18(16)14-19/h6-8,11-14,17,20-21,23H,3-5,9-10,15H2,1-2H3/t20-,21-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM388637
(AZD1858 MCJ001- SS | US9944618, Compound ID No. 17...)Show SMILES CNC[C@@H]([C@H](O)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM388637
(AZD1858 MCJ001- SS | US9944618, Compound ID No. 17...)Show SMILES CNC[C@@H]([C@H](O)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H21NO/c1-21-14-19(20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-22H,14H2,1H3/t19-,20-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human DAT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50459937
(CHEMBL4225921)Show InChI InChI=1S/C13H15Cl2NO/c14-11-2-1-9(5-12(11)15)10-3-4-16-6-13(10)7-17-8-13/h1-2,5,10,16H,3-4,6-8H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50459926
(CHEMBL4224830)Show InChI InChI=1S/C15H19Cl2NO/c16-13-2-1-11(9-14(13)17)12-3-6-18-10-15(12)4-7-19-8-5-15/h1-2,9,12,18H,3-8,10H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 63.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biocon Bristol-Myers Squibb R&D Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human NET |
J Med Chem 61: 2133-2165 (2018)
Article DOI: 10.1021/acs.jmedchem.6b01827
BindingDB Entry DOI: 10.7270/Q2BV7K8M |
More data for this
Ligand-Target Pair | |
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