BDBM9019 CHEMBL45::Melatonin::N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1

InChI Key InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N

Data  176 KI  33 IC50  1 Kd  23 EC50  1 ITC

PDB links: 9 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 9019   

TargetAcetylcholinesterase(Bos taurus (bovine))
Instituto De Quimica Medica (Csic)

LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50: >100nMpH: 8.0 T: 2°CAssay Description:The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPalmitoleoyl-protein carboxylesterase NOTUM(Homo sapiens (Human))
University College London

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  7.54E+4nMAssay Description:Inhibition of human Notum using OPTS substrate by fluorescence based assayMore data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  1.13E+4nMpH: 7.5 T: 2°CAssay Description:The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...More data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  1.13E+4nMpH: 8.0 T: 2°CAssay Description:The activity of recombinant human QR2 under steady-state conditions was evaluated on a MolecularDevices SpectraMax Plus 384 UV-visible spectrophotome...More data for this Ligand-Target Pair
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.0170nMAssay Description:Inhibition of 2-[125I]iodomelatonin stimulated calcium dependent dopamine release from the rabbit retina.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1B(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.300nMAssay Description:In vitro receptor binding at MT2 (Melatonin) receptor.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A(Homo sapiens (Human))
Glaxo Wellcome Research And Development

Curated by PDSP Ki Database
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.600nMAssay Description:In vitro receptor binding at MT1 (Melatonin) receptor.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A(Homo sapiens (Human))
Glaxo Wellcome Research And Development

Curated by PDSP Ki Database
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.200nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1B(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.530nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A(Homo sapiens (Human))
Glaxo Wellcome Research And Development

Curated by PDSP Ki Database
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.110nMAssay Description:Displacement of [125I]2-iodomelatonin from human recombinant ML1A receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A(Homo sapiens (Human))
Glaxo Wellcome Research And Development

Curated by PDSP Ki Database
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.200nMAssay Description:Binding affinity to human MT1 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1B(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.530nMAssay Description:Binding affinity to human MT2 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  65nMAssay Description:Binding affinity to human MT3 receptorMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Glaxo Wellcome Research And Development

Curated by PDSP Ki Database
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  1nMAssay Description:Binding affinity for melatonin 1A receptor was measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  6.60E+3nMAssay Description:Binding affinity to quinine reductase 2 using MTT and NMeH as substratesMore data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  1.13E+4nMAssay Description:Binding affinity to human recombinant quinine reductase 2 expressed in Escherichia coli BL21 (DE3) using menadione and NMeH as substratesMore data for this Ligand-Target Pair
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  64.6nMAssay Description:Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Glaxo Wellcome Research And Development

Curated by PDSP Ki Database
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.110nMAssay Description:Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in CHO cells measured after 60 mins by scintillation counting met...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50: >1.33E+5nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRibosyldihydronicotinamide dehydrogenase [quinone](Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  6.60E+3nMAssay Description:Inhibition of QR2 (unknown origin) using MTT and NMeH as substratesMore data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50: >1.33E+5nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50: >1.33E+5nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  0.157nMAssay Description:Monophasic inhibitory concentration against melatonin receptor was measured on ovine pars tuberalis membrane.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  2.20nMAssay Description:inhibitory concentration against Melatonin receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  3.10nMAssay Description:Inhibitory activity against melatonin receptor of quail optica tecta with 200 pM 2-[125] iodomelatoninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  2.20nMAssay Description:Inhibitory activity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin as radiolabeled ligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  15nMAssay Description:Inhibitory activity against melatonin receptor of quail optica tecta with 200 pM 2-[125] iodomelatonin as gamma-S (10e-4 M)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  2.20nMAssay Description:Inhibitory activity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin as labelled ligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  3nMAssay Description:Agonist activity against melatonin receptor was tested in the absence of iodomelatoninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMelatonin receptor type 1A/1B(Homo sapiens (Human))
Takeda Chemical Industries

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  13nMAssay Description:Agonist activity against melatonin receptor in the presence of iodomelatoninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetMyeloperoxidase(Homo sapiens (Human))
University Sarajevo School Of Science And Technology

Curated by ChEMBL
LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50:  3.00E+3nMAssay Description:Inhibition of MPO (unknown origin) using H2O2 as substrateMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCarboxylic ester hydrolase(Equus caballus (Horse))
Instituto De Quimica Medica (Csic)

LigandPNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Affinity DataIC50: >100nMAssay Description:The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 9019   

CellQuinone Reductase 2 (QR2)(Homo sapiens (Human))
University Of Illinois At Chicago

SyringePNGBDBM9019(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
ITC DataΔG°: -8.06kcal/mole −TΔS°: 2.38kcal/mole ΔH°: -10.4kcal/mole logk: 7.14E+5
pH: 7.5 T: 25.00°C