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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 = 'BDBM50314398'   
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))
BDBM50314398
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2COC(=O)C2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8|
Show InChI InChI=1S/C28H24F7NO4/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3/t14-,18?,22?,23+,26+/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 0.0660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50314398
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2COC(=O)C2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8|
Show InChI InChI=1S/C28H24F7NO4/c1-14(16-6-19(27(30,31)32)11-20(7-16)28(33,34)35)40-23-12-36-22(26(23)15-2-4-21(29)5-3-15)8-17(9-24(36)37)18-10-25(38)39-13-18/h2-7,9,11,14,18,22-23,26H,8,10,12-13H2,1H3/t14-,18?,22?,23+,26+/m1/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/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair