Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuropeptide S receptor' and Ligand = 'BDBM50413781'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuropeptide S receptor (Mus musculus)	BDBM50413781 (CHEMBL509091) Show SMILES CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@H](C)O)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)=O |r| Show InChI InChI=1S/C92H154N30O27S/c1-47(2)70(120-89(147)73(51(6)127)122-84(142)64(42-67(98)129)117-78(136)58(30-21-38-104-92(101)102)112-82(140)62(115-75(133)54(96)45-123)40-52-22-10-8-11-23-52)86(144)105-44-69(131)119-71(49(4)125)87(145)106-43-68(130)108-60(33-39-150-7)80(138)109-55(26-14-17-34-93)77(135)110-56(27-15-18-35-94)81(139)121-72(50(5)126)88(146)118-65(46-124)85(143)116-63(41-53-24-12-9-13-25-53)83(141)113-59(31-32-66(97)128)79(137)111-57(29-20-37-103-91(99)100)76(134)107-48(3)74(132)114-61(90(148)149)28-16-19-36-95/h8-13,22-25,47-51,54-65,70-73,123-127H,14-21,26-46,93-96H2,1-7H3,(H2,97,128)(H2,98,129)(H,105,144)(H,106,145)(H,107,134)(H,108,130)(H,109,138)(H,110,135)(H,111,137)(H,112,140)(H,113,141)(H,114,132)(H,115,133)(H,116,143)(H,117,136)(H,118,146)(H,119,131)(H,120,147)(H,121,139)(H,122,142)(H,148,149)(H4,99,100,103)(H4,101,102,104)/t48-,49+,50+,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-,73+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	794	n/a	n/a	n/a	n/a
National Institute of Neuroscienc Curated by ChEMBL					Assay Description Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay				J Med Chem 52: 4068-71 (2009) Article DOI: 10.1021/jm900604g BindingDB Entry DOI: 10.7270/Q2445NQD
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