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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Melatonin receptor' and Ligand = 'BDBM50140300'   
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))
BDBM50140300
PNG
(1-Ethyl-3-[(1R,2R)-2-(2-ethyl-2,3-dihydro-benzooxa...)
Show SMILES CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(CC)Oc12
Show InChI InChI=1S/C16H23N3O2/c1-3-14-19-13-7-5-6-11(15(13)21-14)12-8-10(12)9-18-16(20)17-4-2/h5-7,10,12,14,19H,3-4,8-9H2,1-2H3,(H2,17,18,20)/t10-,12+,14?/m0/s1
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PC cid
PC sid
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Article
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2.20n/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
Melatonin receptor


(Homo sapiens (Human))
BDBM50140300
PNG
(1-Ethyl-3-[(1R,2R)-2-(2-ethyl-2,3-dihydro-benzooxa...)
Show SMILES CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2NC(CC)Oc12
Show InChI InChI=1S/C16H23N3O2/c1-3-14-19-13-7-5-6-11(15(13)21-14)12-8-10(12)9-18-16(20)17-4-2/h5-7,10,12,14,19H,3-4,8-9H2,1-2H3,(H2,17,18,20)/t10-,12+,14?/m0/s1
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CHEMBL
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PC sid
UniChem
Article
PubMed
3.10n/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