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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 232.2
BDBM9019
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Wt: 176.2
BDBM10755
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Wt: 218.2
BDBM29612
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Wt: 190.2
BDBM82087
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Wt: 218.2
BDBM82271
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Wt: 219.2
BDBM50035176
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Wt: 191.2
BDBM50047013
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Wt: 233.3
BDBM50045843
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Wt: 232.2
BDBM50066958
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Wt: 205.2
BDBM50072650
Wt: 233.3
BDBM50072652
Wt: 233.3
BDBM50072654
Wt: 219.2
BDBM50072658
Wt: 219.2
BDBM50072659
Wt: 202.2
BDBM50282758
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Displayed 1 to 15 (of 54 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 861 hits in this display   
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))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0800n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 1239-45 (1998)


BindingDB Entry DOI: 10.7270/Q2PK0DPM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0800n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0823n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit 2-[125I]iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.


J Med Chem 45: 4212-21 (2002)


Article DOI: 10.1021/jm020114g
BindingDB Entry DOI: 10.7270/Q2J102HG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0823n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against human Melatonin receptor type 1A (MT1)


J Med Chem 45: 4222-39 (2002)


Article DOI: 10.1021/jm0201159
BindingDB Entry DOI: 10.7270/Q2D799S6
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0910n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins


J Med Chem 58: 4998-5014 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00245
BindingDB Entry DOI: 10.7270/Q2JM2CDG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0910n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT1 expressed in CHO cell membranes incubated for 60 mins by liquid scintillation spectr...


Eur J Med Chem 103: 370-3 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.003
BindingDB Entry DOI: 10.7270/Q2NK3GVH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.0915n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Vascular endothelial growth factor receptor 2 (KDR)


Citation and Details
More data for this
Ligand-Target Pair
HTR7


(GUINEA PIG)
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.100n/an/an/an/an/an/an/an/a



Monash University

Curated by PDSP Ki Database




Br J Pharmacol 126: 179-88 (1999)


Article DOI: 10.1038/sj.bjp.0702293
BindingDB Entry DOI: 10.7270/Q20P0XK9
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.120n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 283: 1305-22 (1997)


Article DOI: 10.1021/acschembio.5b00370
BindingDB Entry DOI: 10.7270/Q25Q4TMX
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.120n/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))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.120n/an/an/an/an/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells


J Med Chem 45: 1853-9 (2002)


Article DOI: 10.1021/jm011053+
BindingDB Entry DOI: 10.7270/Q2V69HX5
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.120n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.130n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT7 receptor


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.130n/an/an/an/an/an/an/an/a



Monash University

Curated by PDSP Ki Database




Br J Pharmacol 126: 179-88 (1999)


Article DOI: 10.1038/sj.bjp.0702293
BindingDB Entry DOI: 10.7270/Q20P0XK9
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human Melatonin receptor type 1A by displacement of [125I]-iodomelatonin stably expressed in CHO cells


Bioorg Med Chem Lett 7: 2177-2180 (1997)


Article DOI: 10.1016/S0960-894X(97)00392-2
BindingDB Entry DOI: 10.7270/Q208659R
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.140n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting


Eur J Med Chem 86: 700-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.038
BindingDB Entry DOI: 10.7270/Q2Z60QNK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.140n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


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


J Med Chem 46: 1127-9 (2003)


Article DOI: 10.1021/jm0255872
BindingDB Entry DOI: 10.7270/Q2FT8KDC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.140n/an/an/an/an/an/an/an/a



University of Lille 2

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells


Bioorg Med Chem 16: 8339-48 (2008)


Article DOI: 10.1016/j.bmc.2008.08.052
BindingDB Entry DOI: 10.7270/Q24B314N
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.140n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of [125L]iodomelatonin from human MT1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 24: 3534-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.053
BindingDB Entry DOI: 10.7270/Q28G8NB9
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.150n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human recombinant MT2 expressed in CHO cell membranes incubated for 60 mins by liquid scintillation spectr...


Eur J Med Chem 103: 370-3 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.003
BindingDB Entry DOI: 10.7270/Q2NK3GVH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.150n/an/an/an/an/an/an/an/a



IQM-CSIC

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins


J Med Chem 58: 4998-5014 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00245
BindingDB Entry DOI: 10.7270/Q2JM2CDG
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.180n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997)


BindingDB Entry DOI: 10.7270/Q2416VKF
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.190n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 1239-45 (1998)


BindingDB Entry DOI: 10.7270/Q2PK0DPM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.195n/an/an/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against human Melatonin receptor type 1B (MT2)


J Med Chem 45: 4222-39 (2002)


Article DOI: 10.1021/jm0201159
BindingDB Entry DOI: 10.7270/Q2D799S6
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.200n/an/an/an/an/an/an/an/a



Università degli Studi di Urbino Carlo Bo

Curated by ChEMBL


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


Bioorg Med Chem 15: 4643-50 (2007)


Article DOI: 10.1016/j.bmc.2007.03.080
BindingDB Entry DOI: 10.7270/Q2BZ65Q4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.200n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


Article DOI: 10.1021/jm000922c
BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.200n/an/an/an/an/an/an/an/a



Universit£ de Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting


Bioorg Med Chem Lett 23: 430-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.069
BindingDB Entry DOI: 10.7270/Q2QJ7JM0
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells


Bioorg Med Chem Lett 7: 2409-2414 (1997)


Article DOI: 10.1016/S0960-894X(97)00444-7
BindingDB Entry DOI: 10.7270/Q25T3KFF
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.210n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


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


J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.210n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.220n/an/an/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


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


Eur J Med Chem 46: 1835-40 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.044
BindingDB Entry DOI: 10.7270/Q27D2VG9
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.230n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins


Eur J Med Chem 109: 360-70 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.047
BindingDB Entry DOI: 10.7270/Q2VM4F3T
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.230n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Neuron 13: 1177-85 (1994)


BindingDB Entry DOI: 10.7270/Q27P8WXK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human Melatonin receptor type 1B by displacement of [125I]-iodomelatonin stably expressed in CHO cells


Bioorg Med Chem Lett 7: 2177-2180 (1997)


Article DOI: 10.1016/S0960-894X(97)00392-2
BindingDB Entry DOI: 10.7270/Q208659R
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.240n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin


(GUINEA PIG)
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.240n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 1239-45 (1998)


BindingDB Entry DOI: 10.7270/Q2PK0DPM
More data for this
Ligand-Target Pair
Melatonin


(Sheep)
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.240n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Neuron 13: 1177-85 (1994)


BindingDB Entry DOI: 10.7270/Q27P8WXK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.240n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


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


J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human HEK293 cells by radioligand binding assay


Eur J Med Chem 46: 4252-7 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.030
BindingDB Entry DOI: 10.7270/Q2B27VNX
More data for this
Ligand-Target Pair
HTR7


(GUINEA PIG)
BDBM82087
PNG
(2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...)
Show SMILES COc1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Monash University

Curated by PDSP Ki Database




Br J Pharmacol 126: 179-88 (1999)


Article DOI: 10.1038/sj.bjp.0702293
BindingDB Entry DOI: 10.7270/Q20P0XK9
More data for this
Ligand-Target Pair
HTR7


(GUINEA PIG)
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.25n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Trends Pharmacol Sci 18: 104-7 (1997)


BindingDB Entry DOI: 10.7270/Q2BK19WB
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Universit&agrove; degli Studi di Milano

Curated by PDSP Ki Database




Br J Pharmacol 127: 1288-94 (1999)


Article DOI: 10.1038/sj.bjp.0702658
BindingDB Entry DOI: 10.7270/Q20G3HQ6
More data for this
Ligand-Target Pair
Melatonin


(GUINEA PIG)
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 1239-45 (1998)


BindingDB Entry DOI: 10.7270/Q2PK0DPM
More data for this
Ligand-Target Pair
HTR7


(GUINEA PIG)
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.25n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by PDSP Ki Database




Br J Pharmacol 115: 107-16 (1995)


BindingDB Entry DOI: 10.7270/Q2610XTR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.260n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.263n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane


Bioorg Med Chem 19: 4910-6 (2011)


Article DOI: 10.1016/j.bmc.2011.06.063
BindingDB Entry DOI: 10.7270/Q26T0NW8
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 2-[125I]-Iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells


Bioorg Med Chem Lett 7: 2409-2414 (1997)


Article DOI: 10.1016/S0960-894X(97)00444-7
BindingDB Entry DOI: 10.7270/Q25T3KFF
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.290n/an/an/an/an/an/an/an/a



Universit&aagrove; degli Studi di Milano

Curated by PDSP Ki Database




Br J Pharmacol 124: 485-92 (1998)


Article DOI: 10.1038/sj.bjp.0701860
BindingDB Entry DOI: 10.7270/Q29885KW
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 861 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Quinone Reductase 2 (QR2)

(Homo sapiens (Human))
BDBM9019
JPEG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
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-33.79.96-43.75.857.525



University of Illinois at Chicago





Biochem J 413: 81-91 (2008)