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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 6 entry = 50014126   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50138483
PNG
(8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl...)
Show SMILES COc1cccc2OC[C@H](CN3C4CCC3C=C(C4)c3ccc4ccccc4c3)Oc12 |c:17|
Show InChI InChI=1S/C27H27NO3/c1-29-25-7-4-8-26-27(25)31-24(17-30-26)16-28-22-11-12-23(28)15-21(14-22)20-10-9-18-5-2-3-6-19(18)13-20/h2-10,13-14,22-24H,11-12,15-17H2,1H3/t22?,23?,24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against serotonin transport by RB5-5-HT transporter


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50138476
PNG
(5-Fluoro-1-[8-((S)-8-methoxy-2,3-dihydro-benzo[1,4...)
Show SMILES COc1cccc2OC[C@H](CN3C4CCC3C=C(C4)n3ccc4cc(F)ccc34)Oc12 |c:17|
Show InChI InChI=1S/C25H25FN2O3/c1-29-23-3-2-4-24-25(23)31-21(15-30-24)14-28-18-6-7-19(28)13-20(12-18)27-10-9-16-11-17(26)5-8-22(16)27/h2-5,8-12,18-19,21H,6-7,13-15H2,1H3/t18?,19?,21-/m0/s1
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8.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against serotonin transport by RB5-5-HT transporter


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50138475
PNG
(8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl...)
Show SMILES COc1cccc2OC[C@H](CN3C4CCC3C=C(C4)c3cccc4ccccc34)Oc12 |c:17|
Show InChI InChI=1S/C27H27NO3/c1-29-25-10-5-11-26-27(25)31-22(17-30-26)16-28-20-12-13-21(28)15-19(14-20)24-9-4-7-18-6-2-3-8-23(18)24/h2-11,14,20-22H,12-13,15-17H2,1H3/t20?,21?,22-/m0/s1
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26n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against serotonin transport by RB5-5-HT transporter


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50138477
PNG
(8-[8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2...)
Show SMILES COc1cccc2OC[C@H](CN3C4CCC3C=C(C4)c3cccc4cccnc34)Oc12 |c:17|
Show InChI InChI=1S/C26H26N2O3/c1-29-23-8-3-9-24-26(23)31-21(16-30-24)15-28-19-10-11-20(28)14-18(13-19)22-7-2-5-17-6-4-12-27-25(17)22/h2-9,12-13,19-21H,10-11,14-16H2,1H3/t19?,20?,21-/m0/s1
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33n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against serotonin transport by RB5-5-HT transporter


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair