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PubMed code 28459575

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50266776
PNG
(CHEMBL4066553)
Show SMILES CC1(COc2ccc(OC(F)(F)F)cc2)CCn2cc(nc2O1)[N+]([O-])=O
Show InChI InChI=1S/C15H14F3N3O5/c1-14(6-7-20-8-12(21(22)23)19-13(20)26-14)9-24-10-2-4-11(5-3-10)25-15(16,17)18/h2-5,8H,6-7,9H2,1H3
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Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by patch clamp method


J Med Chem 60: 4212-4233 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00034
BindingDB Entry DOI: 10.7270/Q20867T9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50266762
PNG
(CHEMBL218974)
Show SMILES C[C@]1(COc2ccc(OC(F)(F)F)cc2)Cn2cc(nc2O1)[N+]([O-])=O |r|
Show InChI InChI=1S/C14H12F3N3O5/c1-13(7-19-6-11(20(21)22)18-12(19)25-13)8-23-9-2-4-10(5-3-9)24-14(15,16)17/h2-6H,7-8H2,1H3/t13-/m1/s1
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PubMed
n/an/a 1.05E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by patch clamp method


J Med Chem 60: 4212-4233 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00034
BindingDB Entry DOI: 10.7270/Q20867T9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50266762
PNG
(CHEMBL218974)
Show SMILES C[C@]1(COc2ccc(OC(F)(F)F)cc2)Cn2cc(nc2O1)[N+]([O-])=O |r|
Show InChI InChI=1S/C14H12F3N3O5/c1-13(7-19-6-11(20(21)22)18-12(19)25-13)8-23-9-2-4-10(5-3-9)24-14(15,16)17/h2-6H,7-8H2,1H3/t13-/m1/s1
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 6beta-hydroxytestosterone from testosterone after 10 mins by LC-M...


J Med Chem 60: 4212-4233 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00034
BindingDB Entry DOI: 10.7270/Q20867T9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50266763
PNG
(CHEMBL4069220)
Show SMILES [O-][N+](=O)c1cn2CC[C@H](COc3ccc(nc3)-c3ccc(F)cc3)Oc2n1 |r|
Show InChI InChI=1S/C18H15FN4O4/c19-13-3-1-12(2-4-13)16-6-5-14(9-20-16)26-11-15-7-8-22-10-17(23(24)25)21-18(22)27-15/h1-6,9-10,15H,7-8,11H2/t15-/m1/s1
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by patch clamp method


J Med Chem 60: 4212-4233 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00034
BindingDB Entry DOI: 10.7270/Q20867T9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50266763
PNG
(CHEMBL4069220)
Show SMILES [O-][N+](=O)c1cn2CC[C@H](COc3ccc(nc3)-c3ccc(F)cc3)Oc2n1 |r|
Show InChI InChI=1S/C18H15FN4O4/c19-13-3-1-12(2-4-13)16-6-5-14(9-20-16)26-11-15-7-8-22-10-17(23(24)25)21-18(22)27-15/h1-6,9-10,15H,7-8,11H2/t15-/m1/s1
PDB
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 6beta-hydroxytestosterone from testosterone after 10 mins by LC-M...


J Med Chem 60: 4212-4233 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00034
BindingDB Entry DOI: 10.7270/Q20867T9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%