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BDBM256914 US9493432, 38

SMILES: Cc1ccc(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)-n1ccnn1

InChI Key: InChIKey=SYZGAARROSHZHI-IRXDYDNUSA-N

Data: 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 2 hits for monomerid = 256914   
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))
BDBM256914
PNG
(US9493432, 38)
Show SMILES Cc1ccc(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)-n1ccnn1 |r|
Show InChI InChI=1S/C22H21FN6OS/c1-13-5-8-19(29-10-9-24-28-29)15(11-13)21(30)25-16-3-2-4-17(16)26-22-27-18-7-6-14(23)12-20(18)31-22/h5-12,16-17H,2-4H2,1H3,(H,25,30)(H,26,27)/t16-,17-/m0/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256914
PNG
(US9493432, 38)
Show SMILES Cc1ccc(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)-n1ccnn1 |r|
Show InChI InChI=1S/C22H21FN6OS/c1-13-5-8-19(29-10-9-24-28-29)15(11-13)21(30)25-16-3-2-4-17(16)26-22-27-18-7-6-14(23)12-20(18)31-22/h5-12,16-17H,2-4H2,1H3,(H,25,30)(H,26,27)/t16-,17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 13n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair