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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-K receptor' and Ligand = 'BDBM50116651'   
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
Substance-K receptor


(Homo sapiens (Human))		BDBM50116651
PNG
((7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-p...)
Show SMILES O=C(C1=C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1(=O)=O)c1ccccc1)c1ccccc1 |t:2,(10.13,-8.76,;11.67,-8.75,;12.44,-7.4,;13.31,-7.59,;14.4,-6.51,;14.01,-5.02,;13.24,-3.67,;11.6,-4.29,;11.6,-2.75,;12.93,-1.97,;13.49,-.54,;15.01,-.29,;15.97,-1.5,;17.51,-1.27,;18.07,.16,;17.09,1.37,;15.57,1.14,;10.34,-3.87,;9.32,-2.74,;8.38,-1.49,;9.01,-.08,;10.55,.09,;11.16,1.49,;10.25,2.73,;8.71,2.56,;8.1,1.16,;11.11,-5.21,;9.57,-5.21,;8.24,-6,;6.89,-5.23,;6.89,-3.69,;5.56,-2.95,;4.23,-3.72,;4.25,-5.26,;5.58,-6.03,;12.82,-4.6,;12.05,-5.93,;11.28,-7.26,;10.51,-5.93,;14.8,-7.99,;15.17,-9.47,;16.67,-9.87,;17.74,-8.78,;17.34,-7.29,;15.87,-6.91,;12.44,-10.08,;11.67,-11.42,;12.44,-12.75,;13.98,-12.74,;14.75,-11.39,;13.98,-10.06,)|
Show InChI InChI=1S/C42H38O8S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)50-42-41(51(40,44)45)39(48-28-32-20-10-3-11-21-32)38(47-27-31-18-8-2-9-19-31)35(49-42)29-46-26-30-16-6-1-7-17-30/h1-25,35,38-39,41-42H,26-29H2
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PubMed
 5.01E+3n/an/an/an/an/an/an/an/a



Universita' di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells

Bioorg Med Chem Lett 12: 2263-6 (2002)


BindingDB Entry DOI: 10.7270/Q20864NT
More data for this
Ligand-Target Pair