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BDBM50390090 CHEMBL2069422

SMILES: COc1ncc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(OCCC(F)(F)F)nc1

InChI Key: InChIKey=NLLYXEPGGVAVHY-INIZCTEOSA-N

Data: 3 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 3 hits for monomerid = 50390090   
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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50390090
PNG
(CHEMBL2069422)
Show SMILES COc1ncc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(OCCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-22-28-11-15(12-29-22)17-3-2-4-19-18(17)9-16(13-34-19)30-21(31)14-5-6-20(27-10-14)33-8-7-23(24,25)26/h2-6,10-12,16H,7-9,13H2,1H3,(H,30,31)/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 79.4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50390090
PNG
(CHEMBL2069422)
Show SMILES COc1ncc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(OCCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-22-28-11-15(12-29-22)17-3-2-4-19-18(17)9-16(13-34-19)30-21(31)14-5-6-20(27-10-14)33-8-7-23(24,25)26/h2-6,10-12,16H,7-9,13H2,1H3,(H,30,31)/t16-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.26E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks HT assay


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50390090
PNG
(CHEMBL2069422)
Show SMILES COc1ncc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(OCCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-22-28-11-15(12-29-22)17-3-2-4-19-18(17)9-16(13-34-19)30-21(31)14-5-6-20(27-10-14)33-8-7-23(24,25)26/h2-6,10-12,16H,7-9,13H2,1H3,(H,30,31)/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.98E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair