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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Melatonin receptor type 1A' and Ligand = 'BDBM50458976'   
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
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50458976
PNG
(CHEMBL4202816)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C33H39N3O4/c1-25(37)34-20-18-28-24-36-32-17-16-29(23-31(28)32)39-21-10-5-3-2-4-9-19-35-33(38)40-30-15-11-14-27(22-30)26-12-7-6-8-13-26/h6-8,11-17,22-24,36H,2-5,9-10,18-21H2,1H3,(H,34,37)(H,35,38)
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Article
PubMed
 4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...

J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair