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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Melatonin receptor' and Ligand = 'BDBM50140298'   
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


(Homo sapiens (Human))
BDBM50140298
PNG
(1-[(1R,2R)-2-(2-Isopropyl-2,3-dihydro-benzooxazol-...)
Show SMILES CNC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(Oc12)C(C)C
Show InChI InChI=1S/C16H23N3O2/c1-9(2)15-19-13-6-4-5-11(14(13)21-15)12-7-10(12)8-18-16(20)17-3/h4-6,9-10,12,15,19H,7-8H2,1-3H3,(H2,17,18,20)/t10-,12+,15?/m0/s1
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50140298
PNG
(1-[(1R,2R)-2-(2-Isopropyl-2,3-dihydro-benzooxazol-...)
Show SMILES CNC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(Oc12)C(C)C
Show InChI InChI=1S/C16H23N3O2/c1-9(2)15-19-13-6-4-5-11(14(13)21-15)12-7-10(12)8-18-16(20)17-3/h4-6,9-10,12,15,19H,7-8H2,1-3H3,(H2,17,18,20)/t10-,12+,15?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 1197-200 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.052
BindingDB Entry DOI: 10.7270/Q2CF9PJC
More data for this
Ligand-Target Pair