Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2116.4 BDBM50479762

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

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)	BDBM50479762 (CHEMBL505174) Show SMILES CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)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/C91H150N28O28S/c1-8-54(106-84(140)61(112-75(131)53(95)44-120)38-51-22-11-9-12-23-51)77(133)114-63(40-67(97)126)76(132)101-42-69(128)117-71(47(2)3)87(143)102-43-70(129)118-72(49(5)123)88(144)103-41-68(127)105-60(32-37-148-7)82(138)108-56(27-16-19-34-93)79(135)109-57(28-17-20-35-94)83(139)119-73(50(6)124)89(145)115-64(45-121)86(142)113-62(39-52-24-13-10-14-25-52)85(141)111-59(30-31-66(96)125)81(137)110-58(29-21-36-100-91(98)99)78(134)104-48(4)74(130)107-55(26-15-18-33-92)80(136)116-65(46-122)90(146)147/h9-14,22-25,47-50,53-65,71-73,120-124H,8,15-21,26-46,92-95H2,1-7H3,(H2,96,125)(H2,97,126)(H,101,132)(H,102,143)(H,103,144)(H,104,134)(H,105,127)(H,106,140)(H,107,130)(H,108,138)(H,109,135)(H,110,137)(H,111,141)(H,112,131)(H,113,142)(H,114,133)(H,115,145)(H,116,136)(H,117,128)(H,118,129)(H,119,139)(H,146,147)(H4,98,99,100)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	513	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
					More data for this Ligand-Target Pair