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BDBM50363762 CHEMBL1947088

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

InChI Key: InChIKey=RYXJNKOIIVLWKR-APCDJOPMNA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50363762   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50363762
PNG
(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
Show InChI InChI=1/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-/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.870n/an/an/an/an/an/an/an/a



University of Tours

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
PNG
(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
Show InChI InChI=1/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-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
188n/an/an/an/an/an/an/an/a



University of Tours

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
PNG
(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
Show InChI InChI=1/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-/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



University of Tours

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