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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 3A' and Ligand = 'BDBM50363289'   
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM50363289
PNG
(CHEMBL1945833)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCOCCOCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(26.42,5.72,;25.59,4.42,;25.3,2.95,;25.32,1.12,;23.81,.85,;24.6,1.89,;24.56,3.65,;22.86,3.71,;22.57,2.24,;23.53,2.99,;22.1,.78,;20.59,.46,;19.56,1.6,;20.11,-1.01,;21.03,-2.26,;20.11,-3.52,;20.88,-4.85,;22.42,-4.85,;23.2,-3.52,;24.74,-3.52,;25.51,-4.85,;27.05,-4.85,;27.82,-3.52,;29.36,-3.52,;30.13,-4.86,;31.67,-4.85,;32.4,-3.49,;32.49,-6.16,;31.77,-7.52,;30.23,-7.57,;29.5,-8.92,;30.32,-10.23,;31.86,-10.18,;32.58,-8.82,;32.68,-11.48,;34.22,-11.42,;33.14,-12.94,;29.6,-11.59,;30.42,-12.89,;31.95,-12.84,;32.76,-14.16,;32.02,-15.52,;32.83,-16.83,;30.49,-15.55,;29.68,-14.25,;28.14,-14.3,;27.33,-12.99,;25.81,-13.04,;25.01,-11.73,;23.47,-11.77,;25.73,-10.39,;27.26,-10.35,;28.06,-11.65,;18.64,-3.04,;17.3,-3.81,;15.97,-3.04,;15.97,-1.49,;17.3,-.72,;18.64,-1.49,)|
Show InChI InChI=1S/C44H46N6O8S/c1-49-28-5-4-6-29(49)22-27(21-28)46-42(53)41-33-7-2-3-8-37(33)50(48-41)16-18-57-20-19-56-17-15-45-44(59)47-26-9-12-32(36(23-26)43(54)55)40-34-13-10-30(51)24-38(34)58-39-25-31(52)11-14-35(39)40/h2-3,7-14,23-25,27-29,51H,4-6,15-22H2,1H3,(H,46,53)(H,54,55)(H2,45,47,59)/t28-,29-/m0/s1
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Similars
Article
PubMed
 6.30E+3n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting

Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
More data for this
Ligand-Target Pair