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BDBM50035179 Agomelatine::CHEMBL10878::N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide::N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)::S 20098

SMILES: COc1ccc2cccc(CCNC(C)=O)c2c1

InChI Key: InChIKey=YJYPHIXNFHFHND-UHFFFAOYSA-N

Data: 40 KI  5 IC50  2 Kd  12 EC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 59 hits for monomerid = 50035179   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.0300n/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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.0400n/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
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.0600n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




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


Article DOI: 10.1007/pl00004956
BindingDB Entry DOI: 10.7270/Q2416VKF
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.0600n/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
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.0600n/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
3D
3D Structure (crystal)
Melatonin


(GUINEA PIG)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.0900n/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


(GUINEA PIG)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.100n/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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.100n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


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


Eur J Med Chem 141: 552-566 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.025
BindingDB Entry DOI: 10.7270/Q2CC13BX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.100n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


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


Eur J Med Chem 127: 621-631 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.013
BindingDB Entry DOI: 10.7270/Q24F1SZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.100n/an/an/an/an/an/an/an/a



Paris-Sud University

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
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.100n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Dissociation constant of the compound (KI) for the Pancreatic cholesterol esterase-catalyzed hydrolysis of 4-nitrophenyl butyrate


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FN18CT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.120n/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
3D
3D Structure (crystal)
Melatonin


(RABBIT)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.140n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




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


Article DOI: 10.1007/pl00004956
BindingDB Entry DOI: 10.7270/Q2416VKF
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.180n/an/an/an/an/an/an/an/a



Paris-Sud University

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
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.200n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins


Eur J Med Chem 127: 621-631 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.013
BindingDB Entry DOI: 10.7270/Q24F1SZS
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.200n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method


Eur J Med Chem 141: 552-566 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.025
BindingDB Entry DOI: 10.7270/Q2CC13BX
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.210n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.230n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.270n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Binding affinity for human Melatonin receptor type 1B 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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.270n/an/an/an/an/an/an/an/a



University of Lille 2

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO 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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.410n/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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.450n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity for melatonin receptor type 1B, 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 type 1C


(Gallus gallus)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.537n/an/an/an/an/an/an/an/a



Universit£ de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity against chicken brain melatonin receptors using 2-[125I]iodomelatonin as radioligand


J Med Chem 40: 739-48 (1997)


Article DOI: 10.1021/jm960680+
BindingDB Entry DOI: 10.7270/Q2WQ06H4
More data for this
Ligand-Target Pair
Melatonin receptor type 1C


(Gallus gallus)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.540n/an/an/an/an/an/an/an/a



Universit£ de Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of 2-[125I]- iodomelatonin from chicken brain melatonin receptors


J Med Chem 42: 1100-5 (1999)


Article DOI: 10.1021/jm9804937
BindingDB Entry DOI: 10.7270/Q28G8PDM
More data for this
Ligand-Target Pair
Melatonin receptor type 1C


(Gallus gallus)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.540n/an/an/an/an/an/an/an/a



CNRS-BIOCIS

Curated by ChEMBL


Assay Description
Competitive binding by the displacement of 2-[125I]- Iodomelatonin binding from melatonin receptors in chicken brain membranes


J Med Chem 38: 2050-60 (1995)


Article DOI: 10.1021/jm00012a004
BindingDB Entry DOI: 10.7270/Q2ZS307H
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
PDB

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0.720n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.860n/an/an/an/an/an/an/an/a



Northwestern University

Curated by PDSP Ki Database




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


Article DOI: 10.1007/pl00004956
BindingDB Entry DOI: 10.7270/Q2416VKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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257n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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257n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
HTR2C


(PORCINE)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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407n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
HTR2C


(PORCINE)
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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407n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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630n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin)


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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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708n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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708n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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708n/an/an/an/an/an/an/an/a



University of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 60 mins


Eur J Med Chem 49: 310-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.027
BindingDB Entry DOI: 10.7270/Q2319WBJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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708n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human 5-HT2C receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting method


Eur J Med Chem 141: 552-566 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.025
BindingDB Entry DOI: 10.7270/Q2CC13BX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
PDB
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4.47E+3n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 954-64 (2003)


Article DOI: 10.1124/jpet.103.051797
BindingDB Entry DOI: 10.7270/Q2Q52N65
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/an/an/a 0.180n/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay


Eur J Med Chem 127: 621-631 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.013
BindingDB Entry DOI: 10.7270/Q24F1SZS
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/an/an/a 1.40n/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay


Eur J Med Chem 127: 621-631 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.013
BindingDB Entry DOI: 10.7270/Q24F1SZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/an/an/a 0.180n/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay


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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/an/an/a 1.40n/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay


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
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/an/an/a 0.100n/an/an/an/a



University of Lille 2

Curated by ChEMBL


Assay Description
Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


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))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/an/an/a 1.40n/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay


Eur J Med Chem 141: 552-566 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.025
BindingDB Entry DOI: 10.7270/Q2CC13BX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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