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BDBM50436391 CHEMBL2396865

SMILES: CCc1nc(Cl)c2[C@H](CCc3ccc(OC(F)F)cc3)N(CCn12)[C@@H](C(=O)NC)c1ccccc1

InChI Key: InChIKey=MJHXGXZEPHVNFC-RBBKRZOGSA-N

Data: 2 IC50

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 = 50436391   
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))
BDBM50436391
PNG
(CHEMBL2396865)
Show SMILES CCc1nc(Cl)c2[C@H](CCc3ccc(OC(F)F)cc3)N(CCn12)[C@@H](C(=O)NC)c1ccccc1 |r|
Show InChI InChI=1S/C26H29ClF2N4O2/c1-3-21-31-24(27)23-20(14-11-17-9-12-19(13-10-17)35-26(28)29)32(15-16-33(21)23)22(25(34)30-2)18-7-5-4-6-8-18/h4-10,12-13,20,22,26H,3,11,14-16H2,1-2H3,(H,30,34)/t20-,22+/m0/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 74n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 23: 3857-63 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.071
BindingDB Entry DOI: 10.7270/Q2H70H71
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50436391
PNG
(CHEMBL2396865)
Show SMILES CCc1nc(Cl)c2[C@H](CCc3ccc(OC(F)F)cc3)N(CCn12)[C@@H](C(=O)NC)c1ccccc1 |r|
Show InChI InChI=1S/C26H29ClF2N4O2/c1-3-21-31-24(27)23-20(14-11-17-9-12-19(13-10-17)35-26(28)29)32(15-16-33(21)23)22(25(34)30-2)18-7-5-4-6-8-18/h4-10,12-13,20,22,26H,3,11,14-16H2,1-2H3,(H,30,34)/t20-,22+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 23: 3857-63 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.071
BindingDB Entry DOI: 10.7270/Q2H70H71
More data for this
Ligand-Target Pair