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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 = 'BDBM50329162'   
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))
BDBM50329162
PNG
((3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N(CCO)CCO)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
1.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair