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BDBM50237513 CHEMBL4063378

SMILES: Fc1cc(c(F)cc1OCC[C@@]1(CC[C@@H](CC1)NC1CC1)c1ccccc1)S(=O)(=O)Nc1ncns1

InChI Key:

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 = 50237513   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50237513
PNG
(CHEMBL4063378)
Show SMILES Fc1cc(c(F)cc1OCC[C@@]1(CC[C@@H](CC1)NC1CC1)c1ccccc1)S(=O)(=O)Nc1ncns1 |r,wU:14.18,11.11,(31.13,-18.84,;31.91,-17.51,;33.45,-17.52,;34.23,-16.19,;33.46,-14.85,;34.23,-13.52,;31.92,-14.85,;31.16,-16.17,;29.62,-16.16,;28.85,-14.82,;27.31,-14.82,;26.54,-16.15,;25.18,-16.86,;25.14,-18.4,;26.44,-19.21,;27.8,-18.49,;27.85,-16.94,;26.39,-20.75,;25.04,-21.47,;23.52,-21.43,;24.24,-22.77,;25.44,-15.04,;23.94,-15.45,;22.84,-14.35,;23.24,-12.84,;24.75,-12.44,;25.85,-13.54,;35.77,-16.19,;36.18,-14.7,;37.26,-15.81,;36.53,-17.53,;38.07,-17.54,;38.98,-16.3,;40.44,-16.78,;40.44,-18.32,;38.97,-18.79,)|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
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Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237513
PNG
(CHEMBL4063378)
Show SMILES Fc1cc(c(F)cc1OCC[C@@]1(CC[C@@H](CC1)NC1CC1)c1ccccc1)S(=O)(=O)Nc1ncns1 |r,wU:14.18,11.11,(31.13,-18.84,;31.91,-17.51,;33.45,-17.52,;34.23,-16.19,;33.46,-14.85,;34.23,-13.52,;31.92,-14.85,;31.16,-16.17,;29.62,-16.16,;28.85,-14.82,;27.31,-14.82,;26.54,-16.15,;25.18,-16.86,;25.14,-18.4,;26.44,-19.21,;27.8,-18.49,;27.85,-16.94,;26.39,-20.75,;25.04,-21.47,;23.52,-21.43,;24.24,-22.77,;25.44,-15.04,;23.94,-15.45,;22.84,-14.35,;23.24,-12.84,;24.75,-12.44,;25.85,-13.54,;35.77,-16.19,;36.18,-14.7,;37.26,-15.81,;36.53,-17.53,;38.07,-17.54,;38.98,-16.3,;40.44,-16.78,;40.44,-18.32,;38.97,-18.79,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 105n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50237513
PNG
(CHEMBL4063378)
Show SMILES Fc1cc(c(F)cc1OCC[C@@]1(CC[C@@H](CC1)NC1CC1)c1ccccc1)S(=O)(=O)Nc1ncns1 |r,wU:14.18,11.11,(31.13,-18.84,;31.91,-17.51,;33.45,-17.52,;34.23,-16.19,;33.46,-14.85,;34.23,-13.52,;31.92,-14.85,;31.16,-16.17,;29.62,-16.16,;28.85,-14.82,;27.31,-14.82,;26.54,-16.15,;25.18,-16.86,;25.14,-18.4,;26.44,-19.21,;27.8,-18.49,;27.85,-16.94,;26.39,-20.75,;25.04,-21.47,;23.52,-21.43,;24.24,-22.77,;25.44,-15.04,;23.94,-15.45,;22.84,-14.35,;23.24,-12.84,;24.75,-12.44,;25.85,-13.54,;35.77,-16.19,;36.18,-14.7,;37.26,-15.81,;36.53,-17.53,;38.07,-17.54,;38.98,-16.3,;40.44,-16.78,;40.44,-18.32,;38.97,-18.79,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair