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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Melatonin receptor' and Ligand = 'BDBM50086013'   
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))
BDBM50086013
PNG
(CHEMBL10009 | N-[2-(2-Methoxy-6H-isoindolo[2,1-a]i...)
Show SMILES CCCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12
Show InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
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PC cid
PC sid
UniChem
Article
PubMed
0.0500n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in mouse NIH3T3 cells


J Med Chem 57: 3161-85 (2014)


Article DOI: 10.1021/jm401343c
BindingDB Entry DOI: 10.7270/Q218381K
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50086013
PNG
(CHEMBL10009 | N-[2-(2-Methoxy-6H-isoindolo[2,1-a]i...)
Show SMILES CCCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12
Show InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
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0.0500n/an/an/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assa...


J Med Chem 43: 1050-61 (2000)


BindingDB Entry DOI: 10.7270/Q2VQ33DC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50086013
PNG
(CHEMBL10009 | N-[2-(2-Methoxy-6H-isoindolo[2,1-a]i...)
Show SMILES CCCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12
Show InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
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4.47n/an/an/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assa...


J Med Chem 43: 1050-61 (2000)


BindingDB Entry DOI: 10.7270/Q2VQ33DC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50086013
PNG
(CHEMBL10009 | N-[2-(2-Methoxy-6H-isoindolo[2,1-a]i...)
Show SMILES CCCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12
Show InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
PDB

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PC cid
PC sid
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4.5n/an/an/an/an/an/an/an/a



The German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in mouse NIH3T3 cells


J Med Chem 57: 3161-85 (2014)


Article DOI: 10.1021/jm401343c
BindingDB Entry DOI: 10.7270/Q218381K
More data for this
Ligand-Target Pair