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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Monoamine transporters; Norepinephrine & serotonin' and Ligand = 'BDBM50102009'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50102009
PNG
(3-[4-(7-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-c...)
Show SMILES COc1ccc2CCN(Cc2c1)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)C#N |wU:12.13,15.20,(2.56,-10.89,;4.08,-10.89,;4.86,-9.57,;4.08,-8.22,;4.86,-6.89,;6.38,-6.89,;7.17,-5.57,;8.7,-5.57,;9.47,-6.92,;8.7,-8.24,;7.15,-8.24,;6.38,-9.57,;11,-6.92,;11.78,-5.57,;13.31,-5.59,;14.08,-6.92,;13.31,-8.24,;11.77,-8.24,;15.62,-6.92,;16.1,-8.38,;17.64,-8.38,;18.11,-6.92,;19.5,-6.29,;19.67,-4.75,;18.41,-3.85,;17.01,-4.47,;16.87,-6.01,;18.56,-2.31,;18.71,-.78,)|
Show InChI InChI=1S/C25H27N3O/c1-29-22-8-5-18-10-11-28(16-20(18)13-22)21-6-3-19(4-7-21)24-15-27-25-9-2-17(14-26)12-23(24)25/h2,5,8-9,12-13,15,19,21,27H,3-4,6-7,10-11,16H2,1H3/t19-,21+
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.800n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes


Bioorg Med Chem Lett 11: 1885-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86K9
More data for this
Ligand-Target Pair