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BDBM50029055 CHEMBL3343250

SMILES: COCc1cc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)ccc1OC

InChI Key: InChIKey=BBTHHHMKVPOZQP-SQJMNOBHSA-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 = 50029055   
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))
BDBM50029055
PNG
(CHEMBL3343250)
Show SMILES COCc1cc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)ccc1OC
Show InChI InChI=1S/C25H26N2O4/c1-29-16-18-14-20(11-12-22(18)30-2)31-17-25(19-8-4-3-5-9-19)15-21(25)24(28)27-23-10-6-7-13-26-23/h3-14,21H,15-17H2,1-2H3,(H,26,27,28)/t21-,25+/m0/s1
PDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
384n/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))
BDBM50029055
PNG
(CHEMBL3343250)
Show SMILES COCc1cc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)ccc1OC
Show InChI InChI=1S/C25H26N2O4/c1-29-16-18-14-20(11-12-22(18)30-2)31-17-25(19-8-4-3-5-9-19)15-21(25)24(28)27-23-10-6-7-13-26-23/h3-14,21H,15-17H2,1-2H3,(H,26,27,28)/t21-,25+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
747n/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