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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Melatonin receptor' and Ligand = 'BDBM50118470'   
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))
BDBM50118470
PNG
(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
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PC cid
PC sid
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PubMed
0.0138n/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)


BindingDB Entry DOI: 10.7270/Q2D799S6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50118470
PNG
(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
Reactome pathway
KEGG

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antibodypedia
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CHEMBL
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PC cid
PC sid
PDB
UniChem

Patents

PubMed
0.0450n/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)


BindingDB Entry DOI: 10.7270/Q2D799S6
More data for this
Ligand-Target Pair