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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50346327'   
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))
BDBM50346327
PNG
((S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]az...)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
387n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting


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
Substance-P receptor


(Homo sapiens (Human))
BDBM50346327
PNG
((S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]az...)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 631n/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine lumines...


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