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Compile Data Set for Download or QSAR

Found 1 hit of ic50 for monomerid = 50114939   
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))		BDBM50114939
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)
Show SMILES OCC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(10.2,2.65,;9.45,1.3,;10.23,-.03,;8.9,-.8,;8.89,-2.34,;7.57,-.03,;6.24,-.8,;7.57,-1.59,;7.57,-3.11,;6.21,-3.88,;4.88,-3.11,;4.9,-1.57,;6.21,-5.42,;4.9,-6.19,;4.9,-7.73,;6.21,-8.5,;7.54,-7.73,;7.54,-6.19,;6.21,-10.04,;4.88,-10.81,;4.88,-12.35,;6.21,-13.12,;6.21,-14.66,;7.56,-12.33,;7.54,-10.81,;4.9,-.03,;4.9,1.51,;3.55,2.28,;2.2,1.51,;2.22,-.05,;3.57,-.8,;11.56,-.8,;12.89,-.03,;14.22,-.8,;14.22,-2.34,;12.89,-3.11,;11.56,-2.34,;12.88,-4.65,;11.55,-5.42,;14.22,-5.42,;11.39,-4.25,;15.55,-.03,;15.94,-1.5,;16.88,-.78,;15.55,1.51,)|
Show InChI InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)42-31(45)30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29-,30?,32-
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PubMed
n/an/a 0.440n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1

Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair