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BDBM257757 US9493446, 226

SMILES: CCOc1ncccc1-c1noc(n1)[C@@H]1CCCN1C(=O)c1cc(OC)c(OC)cc1-n1nccn1

InChI Key: InChIKey=JBYDPDUMCGUMPS-KRWDZBQOSA-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 = 257757   
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))
BDBM257757
PNG
(US9493446, 226)
Show SMILES CCOc1ncccc1-c1noc(n1)[C@@H]1CCCN1C(=O)c1cc(OC)c(OC)cc1-n1nccn1
Show InChI InChI=1S/C24H25N7O5/c1-4-35-22-15(7-5-9-25-22)21-28-23(36-29-21)17-8-6-12-30(17)24(32)16-13-19(33-2)20(34-3)14-18(16)31-26-10-11-27-31/h5,7,9-11,13-14,17H,4,6,8,12H2,1-3H3/t17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 148n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaH...


US Patent US9493446 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TD0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM257757
PNG
(US9493446, 226)
Show SMILES CCOc1ncccc1-c1noc(n1)[C@@H]1CCCN1C(=O)c1cc(OC)c(OC)cc1-n1nccn1
Show InChI InChI=1S/C24H25N7O5/c1-4-35-22-15(7-5-9-25-22)21-28-23(36-29-21)17-8-6-12-30(17)24(32)16-13-19(33-2)20(34-3)14-18(16)31-26-10-11-27-31/h5,7,9-11,13-14,17H,4,6,8,12H2,1-3H3/t17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 160n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaH...


US Patent US9493446 (2016)


BindingDB Entry DOI: 10.7270/Q2DR2TD0
More data for this
Ligand-Target Pair