Found 8 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)) | BDBM50363762
(CHEMBL1947088)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F |r,THB:19:18:4.10.9:7.6| Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.870 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50296782
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I |r,THB:19:18:4.10.9:6.7| 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-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
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 |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50363761
(CHEMBL1947087)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F |r,THB:19:18:4.10.9:7.6| Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 116 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50363762
(CHEMBL1947088)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F |r,THB:19:18:4.10.9:7.6| Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 188 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50363761
(CHEMBL1947087)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F |r,THB:19:18:4.10.9:7.6| Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]Citalopram from human cloned SERT receptor expressed in HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50363761
(CHEMBL1947087)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F |r,THB:19:18:4.10.9:7.6| Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 426 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50296782
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I |r,THB:19:18:4.10.9:6.7| 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-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
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 |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50363762
(CHEMBL1947088)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F |r,THB:19:18:4.10.9:7.6| Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1 | PDB
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 |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [3H]Citalopram from human cloned SERT receptor expressed in HEK293 cells |
Bioorg Med Chem 20: 1388-95 (2012)
Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z |
More data for this
Ligand-Target Pair | |
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