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BDBM50093787 CHEMBL3585933

SMILES: Cc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1

InChI Key: InChIKey=SZJYUWKKEMEBPC-UHFFFAOYSA-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 = 50093787   
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))
BDBM50093787
PNG
(CHEMBL3585933)
Show SMILES Cc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C24H22N4O2/c1-16-8-10-21(17(2)27-16)30-15-24(19-6-4-3-5-7-19)12-20(24)23(29)28-22-11-9-18(13-25)14-26-22/h3-11,14,20H,12,15H2,1-2H3,(H,26,28,29)
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Similars

Article
PubMed
222n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093787
PNG
(CHEMBL3585933)
Show SMILES Cc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C24H22N4O2/c1-16-8-10-21(17(2)27-16)30-15-24(19-6-4-3-5-7-19)12-20(24)23(29)28-22-11-9-18(13-25)14-26-22/h3-11,14,20H,12,15H2,1-2H3,(H,26,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
938n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair