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BDBM50133877 CHEMBL3634027

SMILES: Cc1cc2CC[C@H](NC(=O)COc3cc(C)c4c(nn(C)c4n3)C3CC3)c2cn1

InChI Key: InChIKey=WSMBSTCBCDWSLS-AGDOHHJYNA-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 = 50133877   
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))
BDBM50133877
PNG
(CHEMBL3634027)
Show SMILES Cc1cc2CC[C@H](NC(=O)COc3cc(C)c4c(nn(C)c4n3)C3CC3)c2cn1 |r|
Show InChI InChI=1/C22H25N5O2/c1-12-8-19(25-22-20(12)21(14-4-5-14)26-27(22)3)29-11-18(28)24-17-7-6-15-9-13(2)23-10-16(15)17/h8-10,14,17H,4-7,11H2,1-3H3,(H,24,28)/t17-/s2
PDB

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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
93n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay


Bioorg Med Chem Lett 25: 5555-60 (2015)


BindingDB Entry DOI: 10.7270/Q2WH2RVX
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50133877
PNG
(CHEMBL3634027)
Show SMILES Cc1cc2CC[C@H](NC(=O)COc3cc(C)c4c(nn(C)c4n3)C3CC3)c2cn1 |r|
Show InChI InChI=1/C22H25N5O2/c1-12-8-19(25-22-20(12)21(14-4-5-14)26-27(22)3)29-11-18(28)24-17-7-6-15-9-13(2)23-10-16(15)17/h8-10,14,17H,4-7,11H2,1-3H3,(H,24,28)/t17-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
783n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay


Bioorg Med Chem Lett 25: 5555-60 (2015)


BindingDB Entry DOI: 10.7270/Q2WH2RVX
More data for this
Ligand-Target Pair