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BDBM50393026 CHEMBL2152691::US9656959, Example 72

SMILES: OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1

InChI Key: InChIKey=OATWERQKYPGQRR-UHFFFAOYNA-N

Data: 2 KI  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 4 hits for monomerid = 50393026   
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))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
143n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
US Patent
143n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In the alternative, the voltage clamp protocol to examine hNav1.7 currents was as follows. First, the standard current-voltage relationship was teste...


US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2TF00FC
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 74n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Access...


US Patent US9656959 (2017)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2TF00FC
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 74n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair