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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 = 'BDBM50186526'   
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))		BDBM50186526
PNG
(CHEMBL377242 | trans-3-(((R)-1-(3,5-bis(trifluorom...)
Show SMILES C[C@@H](OC[C@]1(C[C@](N)(C1)C(=O)N1CCCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.6,wD:4.3,6.9,(1.32,-2.59,;1.32,-4.13,;2.66,-4.89,;3.99,-4.12,;5.33,-4.88,;4.26,-5.99,;5.37,-7.06,;4.26,-8.14,;6.44,-5.95,;6.71,-7.81,;6.72,-9.35,;8.03,-7.03,;9.37,-7.79,;10.69,-7.02,;10.68,-5.48,;9.34,-4.72,;8.01,-5.5,;6.66,-4.11,;7.99,-4.87,;9.32,-4.1,;9.31,-2.56,;7.97,-1.79,;6.64,-2.57,;-.01,-4.9,;-0,-6.45,;-1.34,-7.22,;-2.67,-6.45,;-2.67,-4.91,;-1.34,-4.14,;-4,-4.14,;-3.24,-2.8,;-4.78,-5.47,;-5.34,-3.37,;-1.34,-8.76,;.19,-8.76,;-2.89,-8.76,;-1.33,-10.3,)|
Show InChI InChI=1S/C27H30F6N2O2/c1-18(19-12-21(26(28,29)30)14-22(13-19)27(31,32)33)37-17-24(20-8-4-2-5-9-20)15-25(34,16-24)23(36)35-10-6-3-7-11-35/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15-17,34H2,1H3/t18-,24-,25+/m1/s1
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Article
PubMed
 1.30n/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