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BDBM50029047 CHEMBL3343245

SMILES: COc1ccc(OC[C@]2(C[C@H]2C(=O)N2CCCc3ccccc23)c2ccccc2)cc1OC

InChI Key: InChIKey=KNZRGDMEJAEMIQ-RBPLKQQONA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50029047   
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 1


(Homo sapiens (Human))
BDBM50029047
PNG
(CHEMBL3343245)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)N2CCCc3ccccc23)c2ccccc2)cc1OC
Show InChI InChI=1/C28H29NO4/c1-31-25-15-14-22(17-26(25)32-2)33-19-28(21-11-4-3-5-12-21)18-23(28)27(30)29-16-8-10-20-9-6-7-13-24(20)29/h3-7,9,11-15,17,23H,8,10,16,18-19H2,1-2H3/t23-,28+/s2
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+4n/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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029047
PNG
(CHEMBL3343245)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)N2CCCc3ccccc23)c2ccccc2)cc1OC
Show InChI InChI=1/C28H29NO4/c1-31-25-15-14-22(17-26(25)32-2)33-19-28(21-11-4-3-5-12-21)18-23(28)27(30)29-16-8-10-20-9-6-7-13-24(20)29/h3-7,9,11-15,17,23H,8,10,16,18-19H2,1-2H3/t23-,28+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/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