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BDBM50479769 CHEMBL510338

SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O

InChI Key: InChIKey=LJVLGWPWDMUVCZ-XJEBPGRNSA-N

Data: 1 EC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50479769   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuropeptide S receptor


(Mus musculus)		BDBM50479769
PNG
(CHEMBL510338)
Show SMILES CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1S/C92H153N29O28S/c1-48(2)72(119-70(130)43-103-77(134)64(41-68(99)128)116-80(137)58(28-19-36-96)112-85(142)62(114-76(133)54(97)45-122)39-52-21-9-7-10-22-52)88(145)104-44-71(131)120-73(50(4)125)89(146)105-42-69(129)107-61(32-38-150-6)83(140)109-56(26-14-17-34-94)79(136)110-57(27-15-18-35-95)84(141)121-74(51(5)126)90(147)117-65(46-123)87(144)115-63(40-53-23-11-8-12-24-53)86(143)113-60(30-31-67(98)127)82(139)111-59(29-20-37-102-92(100)101)78(135)106-49(3)75(132)108-55(25-13-16-33-93)81(138)118-66(47-124)91(148)149/h7-12,21-24,48-51,54-66,72-74,122-126H,13-20,25-47,93-97H2,1-6H3,(H2,98,127)(H2,99,128)(H,103,134)(H,104,145)(H,105,146)(H,106,135)(H,107,129)(H,108,132)(H,109,140)(H,110,136)(H,111,139)(H,112,142)(H,113,143)(H,114,133)(H,115,144)(H,116,137)(H,117,147)(H,118,138)(H,119,130)(H,120,131)(H,121,141)(H,148,149)(H4,100,101,102)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 32n/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR

Bioorg Med Chem 16: 8841-5 (2008)


Article DOI: 10.1016/j.bmc.2008.08.073
BindingDB Entry DOI: 10.7270/Q2F47RXW
More data for this
Ligand-Target Pair