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BDBM50186524 CHEMBL378027::trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(pyrrolidin-1-yl)methanone

SMILES: C[C@@H](OC[C@]1(C[C@](N)(C1)C(=O)N1CCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=HPUOJOVHXLUXCC-VEYWIMSWSA-N

Data: 1 KI

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

Found 1 hit for monomerid = 50186524   
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))		BDBM50186524
PNG
(CHEMBL378027 | trans-3-(((R)-1-(3,5-bis(trifluorom...)
Show SMILES C[C@@H](OC[C@]1(C[C@](N)(C1)C(=O)N1CCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.6,wD:4.3,6.9,(1.06,-4.39,;1.07,-5.93,;2.4,-6.7,;3.74,-5.92,;5.07,-6.69,;4,-7.79,;5.11,-8.86,;6.43,-9.63,;6.18,-7.76,;3.77,-9.64,;3.77,-11.18,;2.43,-8.87,;2.26,-7.35,;.76,-7.03,;-.01,-8.37,;1.02,-9.51,;6.4,-5.91,;7.73,-6.68,;9.06,-5.9,;9.06,-4.36,;7.71,-3.6,;6.39,-4.38,;-.26,-6.71,;-.26,-8.26,;-1.59,-9.03,;-2.93,-8.26,;-2.93,-6.71,;-1.6,-5.94,;-4.26,-5.94,;-3.5,-4.6,;-5.04,-7.27,;-5.6,-5.17,;-1.6,-10.57,;-.06,-10.56,;-3.14,-10.56,;-1.58,-12.11,)|
Show InChI InChI=1S/C26H28F6N2O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-16-23(19-7-3-2-4-8-19)14-24(33,15-23)22(35)34-9-5-6-10-34/h2-4,7-8,11-13,17H,5-6,9-10,14-16,33H2,1H3/t17-,23-,24+/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