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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 = 'BDBM50186531'   
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))		BDBM50186531
PNG
(CHEMBL379073 | cis-N-{3-[(R)-1-(3,5-bis-trifluorom...)
Show SMILES C[C@@H](OC[C@@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,wD:6.8,4.3,(3.11,.86,;3.11,-.68,;4.45,-1.45,;5.78,-.67,;7.12,-1.44,;8.23,-2.5,;7.16,-3.61,;6.05,-2.55,;7.19,-5.15,;5.88,-5.95,;5.91,-7.49,;4.53,-5.21,;8.45,-.66,;9.78,-1.43,;11.11,-.65,;11.1,.89,;9.76,1.65,;8.43,.87,;1.78,-1.46,;.45,-.69,;-.88,-1.46,;-.88,-3.01,;.45,-3.78,;1.79,-3.01,;.45,-5.32,;-1.1,-5.3,;1.98,-5.31,;.46,-6.86,;-2.22,-.69,;-1.45,.65,;-2.99,-2.02,;-3.55,.08,)|
Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21-/m1/s1
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MMDB

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Article
PubMed
 0.400n/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