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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuropeptide S receptor' and Ligand = 'BDBM50412700'   
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
Neuropeptide S receptor


(Mus musculus)
BDBM50412700
PNG
(CHEMBL526492)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C94H157N31O28S2/c1-48(2)72(124-88(148)67(47-154)122-86(146)64(41-69(100)132)119-79(139)59(29-20-37-106-94(103)104)115-84(144)62(117-76(136)54(98)44-126)39-52-21-9-7-10-22-52)89(149)107-43-71(134)123-73(50(4)129)90(150)108-42-70(133)110-61(32-38-155-6)82(142)112-56(26-14-17-34-96)78(138)113-57(27-15-18-35-97)83(143)125-74(51(5)130)91(151)120-65(45-127)87(147)118-63(40-53-23-11-8-12-24-53)85(145)116-60(30-31-68(99)131)81(141)114-58(28-19-36-105-93(101)102)77(137)109-49(3)75(135)111-55(25-13-16-33-95)80(140)121-66(46-128)92(152)153/h7-12,21-24,48-51,54-67,72-74,126-130,154H,13-20,25-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,149)(H,108,150)(H,109,137)(H,110,133)(H,111,135)(H,112,142)(H,113,138)(H,114,141)(H,115,144)(H,116,145)(H,117,136)(H,118,147)(H,119,139)(H,120,151)(H,121,140)(H,122,146)(H,123,134)(H,124,148)(H,125,143)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,72-,73-,74-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 70.8n/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay


J Med Chem 52: 524-9 (2009)


Article DOI: 10.1021/jm8012294
BindingDB Entry DOI: 10.7270/Q2DR2WR9
More data for this
Ligand-Target Pair