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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 = 'BDBM50284882'   
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


(Rattus norvegicus (rat))
BDBM50284882
PNG
(2-[2-(2-Methoxy-phenyl)-2-methylsulfanyl-acetyl]-4...)
Show SMILES COc1ccccc1[C@H](SC)C(=O)N1CC2C(C1)C(SCC2=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H29NO3S2/c1-33-26-16-10-9-15-22(26)27(34-2)28(32)30-17-23-24(18-30)29(35-19-25(23)31,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,23-24,27H,17-19H2,1-2H3/t23?,24?,27-/m0/s1
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PC cid
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Similars

Article
n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity to NK1 receptor in [3H]-SP binding assay on rat brain membranes.


Bioorg Med Chem Lett 5: 1591-1594 (1995)


Article DOI: 10.1016/0960-894X(95)00277-Z
BindingDB Entry DOI: 10.7270/Q2X92B74
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50284882
PNG
(2-[2-(2-Methoxy-phenyl)-2-methylsulfanyl-acetyl]-4...)
Show SMILES COc1ccccc1[C@H](SC)C(=O)N1CC2C(C1)C(SCC2=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H29NO3S2/c1-33-26-16-10-9-15-22(26)27(34-2)28(32)30-17-23-24(18-30)29(35-19-25(23)31,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,23-24,27H,17-19H2,1-2H3/t23?,24?,27-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity to NK1 receptor in [3H]-SP binding assay on human IM9 lymphoblasts cultured cell line.


Bioorg Med Chem Lett 5: 1591-1594 (1995)


Article DOI: 10.1016/0960-894X(95)00277-Z
BindingDB Entry DOI: 10.7270/Q2X92B74
More data for this
Ligand-Target Pair