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BDBM50395344 CHEMBL2164037

SMILES: COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12

InChI Key: InChIKey=XMLGSGMGTMYMQE-UHFFFAOYSA-N

Data: 4 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 = 50395344   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50395344
PNG
(CHEMBL2164037)
Show SMILES COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12
Show InChI InChI=1S/C25H22F3N3O4/c1-34-20-7-4-6-19-21(20)22(31(24(19)33)14-12-17-5-2-3-13-29-17)23(32)30-15-16-8-10-18(11-9-16)35-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay


J Med Chem 55: 6866-80 (2012)


Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50395344
PNG
(CHEMBL2164037)
Show SMILES COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12
Show InChI InChI=1S/C25H22F3N3O4/c1-34-20-7-4-6-19-21(20)22(31(24(19)33)14-12-17-5-2-3-13-29-17)23(32)30-15-16-8-10-18(11-9-16)35-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay


J Med Chem 55: 6866-80 (2012)


Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50395344
PNG
(CHEMBL2164037)
Show SMILES COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12
Show InChI InChI=1S/C25H22F3N3O4/c1-34-20-7-4-6-19-21(20)22(31(24(19)33)14-12-17-5-2-3-13-29-17)23(32)30-15-16-8-10-18(11-9-16)35-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 160n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay


J Med Chem 55: 6866-80 (2012)


Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50395344
PNG
(CHEMBL2164037)
Show SMILES COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12
Show InChI InChI=1S/C25H22F3N3O4/c1-34-20-7-4-6-19-21(20)22(31(24(19)33)14-12-17-5-2-3-13-29-17)23(32)30-15-16-8-10-18(11-9-16)35-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay


J Med Chem 55: 6866-80 (2012)


Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB
More data for this
Ligand-Target Pair