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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50186530'   
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-P receptor


(Homo sapiens (Human))		BDBM50186530
PNG
((R)-5-((3-((1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OCC1(CC(C1)NCc1n[nH]c(=O)[nH]1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(6.12,-4.05,;6.12,-5.59,;7.46,-6.35,;8.79,-5.58,;10.13,-6.34,;9.06,-7.45,;10.17,-8.52,;11.24,-7.41,;10.2,-10.06,;8.89,-10.86,;8.92,-12.4,;7.68,-13.32,;8.19,-14.78,;9.73,-14.74,;10.67,-15.96,;10.17,-13.26,;11.46,-5.57,;12.79,-6.34,;14.12,-5.56,;14.11,-4.02,;12.77,-3.26,;11.44,-4.03,;4.79,-6.36,;3.46,-5.6,;2.13,-6.37,;2.13,-7.91,;3.46,-8.69,;4.8,-7.91,;3.46,-10.23,;1.91,-10.21,;4.99,-10.22,;3.47,-11.77,;.79,-5.6,;1.56,-4.26,;.02,-6.93,;-.54,-4.83,)|
Show InChI InChI=1S/C24H24F6N4O2/c1-14(15-7-17(23(25,26)27)9-18(8-15)24(28,29)30)36-13-22(16-5-3-2-4-6-16)10-19(11-22)31-12-20-32-21(35)34-33-20/h2-9,14,19,31H,10-13H2,1H3,(H2,32,33,34,35)/t14-,19?,22?/m1/s1
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Article
PubMed
 0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair