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BDBM50237522 CHEMBL4060154

SMILES: N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1

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 = 50237522   
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))
BDBM50237522
PNG
(CHEMBL4060154)
Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+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
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237522
PNG
(CHEMBL4060154)
Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/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
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50237522
PNG
(CHEMBL4060154)
Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.90E+3n/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
More data for this
Ligand-Target Pair