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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Melatonin receptor' and Ligand = 'BDBM50114703'   
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))
BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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Article
PubMed
0.0100n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


J Med Chem 59: 810-40 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00982
BindingDB Entry DOI: 10.7270/Q2XS5X8K
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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Article
PubMed
0.0100n/an/an/an/an/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...


J Med Chem 45: 2788-800 (2002)


Article DOI: 10.1021/jm0005252
BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...


J Med Chem 45: 2788-800 (2002)


Article DOI: 10.1021/jm0005252
BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as s...


J Med Chem 59: 810-40 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00982
BindingDB Entry DOI: 10.7270/Q2XS5X8K
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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Article
PubMed
n/an/an/an/a 0.170n/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Intrinsic activity evaluated on [35S]-GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A


J Med Chem 45: 2788-800 (2002)


Article DOI: 10.1021/jm0005252
BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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PC sid
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Article
PubMed
n/an/an/an/a 0.0960n/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]-GTP-gammaS, binding in Chinese hamster ovarian (CHO) cells


J Med Chem 45: 2788-800 (2002)


Article DOI: 10.1021/jm0005252
BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair