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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 = 'BDBM50191095'   
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))
BDBM50191095
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(N)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H25F7N2O2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)35-20-8-7-19(33(2)12-21(32)34)22(20)14-3-5-18(25)6-4-14/h3-6,9-11,13,19-20,22H,7-8,12H2,1-2H3,(H2,32,34)/t13-,19-,20+,22+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair