BindingDB logo
myBDB logout

BDBM50029060 CHEMBL3343255

SMILES: COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2nc(C)cs2)c2ccccc2)cc1OC

InChI Key: InChIKey=GDYUILPLFCCKDC-FSXCQAEWNA-N

Data: 2 KI

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 = 50029060   
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))
BDBM50029060
PNG
(CHEMBL3343255)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2nc(C)cs2)c2ccccc2)cc1OC
Show InChI InChI=1/C23H24N2O4S/c1-15-13-30-22(24-15)25-21(26)18-12-23(18,16-7-5-4-6-8-16)14-29-17-9-10-19(27-2)20(11-17)28-3/h4-11,13,18H,12,14H2,1-3H3,(H,24,25,26)/t18-,23+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
14n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029060
PNG
(CHEMBL3343255)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2nc(C)cs2)c2ccccc2)cc1OC
Show InChI InChI=1/C23H24N2O4S/c1-15-13-30-22(24-15)25-21(26)18-12-23(18,16-7-5-4-6-8-16)14-29-17-9-10-19(27-2)20(11-17)28-3/h4-11,13,18H,12,14H2,1-3H3,(H,24,25,26)/t18-,23+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
832n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair