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BDBM50186525 (R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine::CHEMBL213906

SMILES: C[C@@H](OCC1(CC(C1)NCc1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=QHCKTDLGDHQAID-ILPVEIHGSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50186525   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neurokinin 1 receptor


(Homo sapiens (Human))		BDBM50186525
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(C1)NCc1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(17.4,-36.54,;17.4,-38.08,;18.74,-38.84,;20.07,-38.07,;21.41,-38.83,;20.34,-39.94,;21.45,-41.01,;22.52,-39.9,;21.48,-42.55,;20.17,-43.35,;20.2,-44.89,;18.88,-45.68,;18.91,-47.22,;20.26,-47.96,;21.59,-47.15,;21.55,-45.62,;22.74,-38.06,;24.06,-38.82,;25.39,-38.05,;25.39,-36.51,;24.04,-35.74,;22.72,-36.52,;16.07,-38.85,;14.74,-38.09,;13.41,-38.86,;13.4,-40.4,;14.74,-41.17,;16.08,-40.4,;14.74,-42.71,;13.19,-42.7,;16.27,-42.71,;14.75,-44.25,;12.07,-38.09,;12.83,-36.75,;11.29,-39.42,;10.74,-37.32,)|
Show InChI InChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,26?/m1/s1
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Article
PubMed
 0.300n/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