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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 = 'BDBM50436546'   
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))
BDBM50436546
PNG
(CHEMBL2397481)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membranes after 60 mins by scintillation counting method


Bioorg Med Chem Lett 28: 2446-2450 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.009
BindingDB Entry DOI: 10.7270/Q2QF8WCB
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))
BDBM50436546
PNG
(CHEMBL2397481)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to substance P receptor (1 to 7 amino acids) binding site in rat spinal cord membranes


J Med Chem 56: 4953-65 (2013)


Article DOI: 10.1021/jm400209h
BindingDB Entry DOI: 10.7270/Q2K075PK
More data for this
Ligand-Target Pair