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BDBM50343991 CHEMBL1779810::N-(2-(5-fluoro-2-(4-fluorophenylthio)benzo[b]thiophen-3-yl)ethyl)but-3-enamide

SMILES: Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CC=C)cc1

InChI Key: InChIKey=QURSEHRPLOXNGN-UHFFFAOYSA-N

Data: 2 KI  2 EC50

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 4 hits for monomerid = 50343991   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melatonin receptor


(Homo sapiens (Human))
BDBM50343991
PNG
(CHEMBL1779810 | N-(2-(5-fluoro-2-(4-fluorophenylth...)
Show SMILES Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CC=C)cc1
Show InChI InChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
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Article
PubMed
0.240n/an/an/an/an/an/an/an/a



University of Lille

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 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))
BDBM50343991
PNG
(CHEMBL1779810 | N-(2-(5-fluoro-2-(4-fluorophenylth...)
Show SMILES Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CC=C)cc1
Show InChI InChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
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Article
PubMed
52.8n/an/an/an/an/an/an/an/a



University of Lille

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))
BDBM50343991
PNG
(CHEMBL1779810 | N-(2-(5-fluoro-2-(4-fluorophenylth...)
Show SMILES Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CC=C)cc1
Show InChI InChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
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Article
PubMed
n/an/an/an/a 2.15n/an/an/an/a



University of Lille

Curated by ChEMBL


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


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))
BDBM50343991
PNG
(CHEMBL1779810 | N-(2-(5-fluoro-2-(4-fluorophenylth...)
Show SMILES Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CC=C)cc1
Show InChI InChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
PDB

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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 188n/an/an/an/a



University of Lille

Curated by ChEMBL


Assay Description
Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay


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