BDBM50479767 CHEMBL451444

SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)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=APTIRPBGXMQXIE-AMESULNGSA-N

Data: 1 EC50

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50479767   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuropeptide S receptor (Mus musculus)	BDBM50479767 (CHEMBL451444) Show SMILES CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)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/C94H157N31O28S/c1-49(2)73(123-71(134)44-107-78(138)61(30-32-68(99)131)117-81(141)60(29-20-39-106-94(103)104)116-86(146)64(119-77(137)55(98)46-126)41-53-21-9-7-10-22-53)89(149)108-45-72(135)124-74(51(4)129)90(150)109-43-70(133)111-63(34-40-154-6)84(144)113-57(26-14-17-36-96)80(140)114-58(27-15-18-37-97)85(145)125-75(52(5)130)91(151)121-66(47-127)88(148)120-65(42-54-23-11-8-12-24-54)87(147)118-62(31-33-69(100)132)83(143)115-59(28-19-38-105-93(101)102)79(139)110-50(3)76(136)112-56(25-13-16-35-95)82(142)122-67(48-128)92(152)153/h7-12,21-24,49-52,55-67,73-75,126-130H,13-20,25-48,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,150)(H,110,139)(H,111,133)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,141)(H,118,147)(H,119,137)(H,120,148)(H,121,151)(H,122,142)(H,123,134)(H,124,135)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	562	n/a	n/a	n/a	n/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
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