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BDBM50199594 4-(3-chloro-4-methoxyphenyl)-7-(3-(4-fluoropiperidin-1-yl)propoxy)-2-methyl-1,2,3,4-tetrahydroisoquinoline::CHEMBL246331

SMILES: COc1ccc(cc1Cl)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12

InChI Key: InChIKey=WWSHLNJFRHBFML-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 = 50199594   
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))
BDBM50199594
PNG
(4-(3-chloro-4-methoxyphenyl)-7-(3-(4-fluoropiperid...)
Show SMILES COc1ccc(cc1Cl)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12
Show InChI InChI=1S/C25H32ClFN2O2/c1-28-16-19-14-21(31-13-3-10-29-11-8-20(27)9-12-29)5-6-22(19)23(17-28)18-4-7-25(30-2)24(26)15-18/h4-7,14-15,20,23H,3,8-13,16-17H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5.30n/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 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))
BDBM50199594
PNG
(4-(3-chloro-4-methoxyphenyl)-7-(3-(4-fluoropiperid...)
Show SMILES COc1ccc(cc1Cl)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12
Show InChI InChI=1S/C25H32ClFN2O2/c1-28-16-19-14-21(31-13-3-10-29-11-8-20(27)9-12-29)5-6-22(19)23(17-28)18-4-7-25(30-2)24(26)15-18/h4-7,14-15,20,23H,3,8-13,16-17H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5.70n/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))
BDBM50199594
PNG
(4-(3-chloro-4-methoxyphenyl)-7-(3-(4-fluoropiperid...)
Show SMILES COc1ccc(cc1Cl)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12
Show InChI InChI=1S/C25H32ClFN2O2/c1-28-16-19-14-21(31-13-3-10-29-11-8-20(27)9-12-29)5-6-22(19)23(17-28)18-4-7-25(30-2)24(26)15-18/h4-7,14-15,20,23H,3,8-13,16-17H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
9.70n/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