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BDBM50028047 CHEMBL3338854

SMILES: COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC

InChI Key: InChIKey=QOVRVPPOUBJAPI-UHFFFAOYSA-N

Data: 2 KI  2 IC50

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 = 50028047   
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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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PC sid
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair