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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 = 'BDBM50114940'   
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))		BDBM50114940
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES CC(C)(NC(=O)[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,(9.45,2.17,;10.23,.83,;11.32,1.93,;8.9,.06,;7.57,.83,;7.56,2.37,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;4.9,2.38,;3.55,3.15,;2.2,2.37,;2.22,.82,;3.57,.05,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)|
Show InChI InChI=1S/C35H37F7N2O/c1-32(2,26-20-27(34(37,38)39)22-28(21-26)35(40,41)42)43-31(45)33(25-6-4-3-5-7-25)16-12-30(13-17-33)44-18-14-24(15-19-44)23-8-10-29(36)11-9-23/h3-11,20-22,24,30H,12-19H2,1-2H3,(H,43,45)/t30-,33-
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MMDB

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PubMed
n/an/a 0.620n/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