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BDBM50199598 4-(4-(difluoromethoxy)phenyl)-7-(3-(4-fluoropiperidin-1-yl)propoxy)-2-methyl-1,2,3,4-tetrahydroisoquinoline::CHEMBL246954

SMILES: CN1CC(c2ccc(OC(F)F)cc2)c2ccc(OCCCN3CCC(F)CC3)cc2C1

InChI Key: InChIKey=LGUCWRBFHWJFMF-UHFFFAOYSA-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 = 50199598   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50199598
PNG
(4-(4-(difluoromethoxy)phenyl)-7-(3-(4-fluoropiperi...)
Show SMILES CN1CC(c2ccc(OC(F)F)cc2)c2ccc(OCCCN3CCC(F)CC3)cc2C1
Show InChI InChI=1S/C25H31F3N2O2/c1-29-16-19-15-22(31-14-2-11-30-12-9-20(26)10-13-30)7-8-23(19)24(17-29)18-3-5-21(6-4-18)32-25(27)28/h3-8,15,20,24-25H,2,9-14,16-17H2,1H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity at rat SERT


Bioorg Med Chem Lett 17: 1047-51 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.036
BindingDB Entry DOI: 10.7270/Q2VM4BXB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50199598
PNG
(4-(4-(difluoromethoxy)phenyl)-7-(3-(4-fluoropiperi...)
Show SMILES CN1CC(c2ccc(OC(F)F)cc2)c2ccc(OCCCN3CCC(F)CC3)cc2C1
Show InChI InChI=1S/C25H31F3N2O2/c1-29-16-19-15-22(31-14-2-11-30-12-9-20(26)10-13-30)7-8-23(19)24(17-29)18-3-5-21(6-4-18)32-25(27)28/h3-8,15,20,24-25H,2,9-14,16-17H2,1H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
4.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity at human SERT


Bioorg Med Chem Lett 17: 1047-51 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.036
BindingDB Entry DOI: 10.7270/Q2VM4BXB
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50199598
PNG
(4-(4-(difluoromethoxy)phenyl)-7-(3-(4-fluoropiperi...)
Show SMILES CN1CC(c2ccc(OC(F)F)cc2)c2ccc(OCCCN3CCC(F)CC3)cc2C1
Show InChI InChI=1S/C25H31F3N2O2/c1-29-16-19-15-22(31-14-2-11-30-12-9-20(26)10-13-30)7-8-23(19)24(17-29)18-3-5-21(6-4-18)32-25(27)28/h3-8,15,20,24-25H,2,9-14,16-17H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity at human histamine H3 receptor


Bioorg Med Chem Lett 17: 1047-51 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.036
BindingDB Entry DOI: 10.7270/Q2VM4BXB
More data for this
Ligand-Target Pair