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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 = 'BDBM50363296'   
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))		BDBM50363296
PNG
(CHEMBL1946302)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(OCCOCCOCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(27.71,-22.83,;26.88,-24.13,;26.59,-25.6,;26.61,-27.43,;25.1,-27.71,;25.89,-26.66,;25.84,-24.9,;24.15,-24.84,;23.86,-26.31,;24.81,-25.56,;23.39,-27.77,;21.88,-28.09,;20.85,-26.95,;21.4,-29.56,;22.32,-30.81,;21.4,-32.07,;21.88,-33.53,;19.93,-31.59,;18.6,-32.36,;18.6,-33.9,;19.93,-34.67,;19.93,-36.21,;21.26,-36.98,;22.6,-36.21,;23.93,-36.98,;25.27,-36.21,;26.6,-36.98,;27.93,-36.21,;29.27,-36.98,;30.6,-36.21,;30.63,-34.67,;31.93,-36.99,;33.27,-36.24,;34.58,-37.02,;35.93,-36.27,;35.94,-34.73,;34.61,-33.94,;33.27,-34.7,;34.62,-32.4,;33.29,-31.62,;35.02,-30.91,;37.28,-33.97,;37.29,-32.44,;35.96,-31.64,;35.99,-30.11,;37.34,-29.36,;37.37,-27.82,;38.66,-30.15,;38.64,-31.69,;39.96,-32.47,;39.94,-34.01,;41.26,-34.78,;41.23,-36.32,;42.56,-37.11,;39.9,-37.07,;38.58,-36.28,;38.6,-34.76,;17.26,-31.59,;17.26,-30.05,;18.59,-29.27,;19.93,-30.04,)|
Show InChI InChI=1S/C45H48N6O9S/c1-50-28-5-3-6-29(50)22-27(21-28)47-43(54)41-35-7-4-8-37(42(35)51(2)49-41)59-20-19-58-18-17-57-16-15-46-45(61)48-26-9-12-32(36(23-26)44(55)56)40-33-13-10-30(52)24-38(33)60-39-25-31(53)11-14-34(39)40/h4,7-14,23-25,27-29,52H,3,5-6,15-22H2,1-2H3,(H,47,54)(H,55,56)(H2,46,48,61)/t28-,29-/m0/s1
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Similars
Article
PubMed
 208n/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