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BDBM50094038 CHEMBL3585939

SMILES: Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1

InChI Key: InChIKey=UFIPVUPQYNWFFZ-QTSMFIMLNA-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 = 50094038   
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))
BDBM50094038
PNG
(CHEMBL3585939)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1/C23H21N5O2/c1-15-20(13-25-16(2)27-15)30-14-23(18-6-4-3-5-7-18)10-19(23)22(29)28-21-9-8-17(11-24)12-26-21/h3-9,12-13,19H,10,14H2,1-2H3,(H,26,28,29)/t19-,23+/s2
PDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
49n/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))
BDBM50094038
PNG
(CHEMBL3585939)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1/C23H21N5O2/c1-15-20(13-25-16(2)27-15)30-14-23(18-6-4-3-5-7-18)10-19(23)22(29)28-21-9-8-17(11-24)12-26-21/h3-9,12-13,19H,10,14H2,1-2H3,(H,26,28,29)/t19-,23+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.49E+3n/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