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2 similar compounds to monomer 70946

Compile data set for download or QSAR
Wt: 531.4
BDBM60666
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Wt: 516.6
BDBM71321

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 60666,71321   
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 17A1


(Homo sapiens (Human))
BDBM60666
PNG
(US9150527, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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PC sid
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US Patent
n/an/a 400n/an/an/an/an/an/a



Innocrin Pharmaceuticals, Inc.

US Patent


Assay Description
CYP17 activity was assayed according to the following procedure. Solutions of each test compound and isozyme inhibitor (ketoconazole) were separately...


US Patent US9150527 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C8Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM60666
PNG
(US9150527, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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US Patent
n/an/a 4.00E+4n/an/an/an/an/an/a



Innocrin Pharmaceuticals, Inc.

US Patent


Assay Description
CYP17 activity was assayed according to the following procedure. Solutions of each test compound and isozyme inhibitor (ketoconazole) were separately...


US Patent US9150527 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C8Q
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM71321
PNG
(US9546164, 393 | US9694002, 393)
Show SMILES Fc1cc(OCC2CCN(CC2)S(=O)(=O)C2COC2)c(cc1C(=O)NS(=O)(=O)C1CC1)C1CC1
Show InChI InChI=1S/C22H29FN2O7S2/c23-20-10-21(32-11-14-5-7-25(8-6-14)34(29,30)17-12-31-13-17)18(15-1-2-15)9-19(20)22(26)24-33(27,28)16-3-4-16/h9-10,14-17H,1-8,11-13H2,(H,24,26)
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Article
US Patent
n/an/a 1.38E+3n/an/an/an/a7.425



GENENTECH, INC.; XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Radioligand Binding Studies: Saturation experiments. A representative compound of formula (I) having a methyl group was tritiated. Three tritiums wer...


US Patent US9546164 (2017)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2JD4ZS4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM60666
PNG
(US9150527, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Innocrin Pharmaceuticals, Inc.

US Patent


Assay Description
CYP17 activity was assayed according to the following procedure. Solutions of each test compound and isozyme inhibitor (ketoconazole) were separately...


US Patent US9150527 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C8Q
More data for this
Ligand-Target Pair
Sodium Channel Complex


(Homo sapiens (Human))
BDBM71321
PNG
(US9546164, 393 | US9694002, 393)
Show SMILES Fc1cc(OCC2CCN(CC2)S(=O)(=O)C2COC2)c(cc1C(=O)NS(=O)(=O)C1CC1)C1CC1
Show InChI InChI=1S/C22H29FN2O7S2/c23-20-10-21(32-11-14-5-7-25(8-6-14)34(29,30)17-12-31-13-17)18(15-1-2-15)9-19(20)22(26)24-33(27,28)16-3-4-16/h9-10,14-17H,1-8,11-13H2,(H,24,26)
PDB

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PC cid
PC sid
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US Patent
n/an/a 1.38E+3n/an/an/an/a7.425



GENENTECH, INC.; XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Binding of this radioligand was preformed in 5 mL borosilicate glass test tubes at room temperature. Binding was initiated by adding membranes to inc...


US Patent US9694002 (2017)


BindingDB Entry DOI: 10.7270/Q24B2ZFG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM60666
PNG
(US9150527, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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US Patent
n/an/a 1.90E+4n/an/an/an/an/an/a



Innocrin Pharmaceuticals, Inc.

US Patent


Assay Description
CYP17 activity was assayed according to the following procedure. Solutions of each test compound and isozyme inhibitor (ketoconazole) were separately...


US Patent US9150527 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C8Q
More data for this
Ligand-Target Pair