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Compile Data Set for Download or QSAR

Found 2 hits of ki for monomerid = 50346332   
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))
BDBM50346332
PNG
(2-Oxo-5-phenyl-1,2,3,5-tetrahydro-benzo[e][1,4]dia...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
Show InChI InChI=1S/C26H21F6N3O2/c1-34(14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)24(37)35-15-22(36)33-21-10-6-5-9-20(21)23(35)17-7-3-2-4-8-17/h2-13,23H,14-15H2,1H3,(H,33,36)
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PC cid
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi


Bioorg Med Chem Lett 7: 2037-2042 (1997)


Article DOI: 10.1016/S0960-894X(97)00353-3
BindingDB Entry DOI: 10.7270/Q21836GK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346332
PNG
(2-Oxo-5-phenyl-1,2,3,5-tetrahydro-benzo[e][1,4]dia...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
Show InChI InChI=1S/C26H21F6N3O2/c1-34(14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)24(37)35-15-22(36)33-21-10-6-5-9-20(21)23(35)17-7-3-2-4-8-17/h2-13,23H,14-15H2,1H3,(H,33,36)
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PC sid
UniChem
Article
PubMed
10n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity to NK1 receptor


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair