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Patent code US8623892

Compile Data Set for Download or QSAR
Found 13 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
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM111999
PNG
(US8623892, 1)
Show SMILES COc1cc2ccc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C18H21N3O3/c1-11(2)18(22,17-10-19-21-20-17)14-6-5-12-8-15(23-3)16(24-4)9-13(12)7-14/h5-11,22H,1-4H3,(H,19,20,21)
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n/an/a 180n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM112001
PNG
(US8623892, 3)
Show SMILES CC(C)C(O)(c1cnn[nH]1)c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1
Show InChI InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)
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n/an/a 220n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM112002
PNG
(US8623892, 4)
Show SMILES CC(C)C(O)(c1cnn[nH]1)c1ccc2cc(ccc2c1)-c1cnco1
Show InChI InChI=1S/C19H18N4O2/c1-12(2)19(24,18-10-21-23-22-18)16-6-5-13-7-15(4-3-14(13)8-16)17-9-20-11-25-17/h3-12,24H,1-2H3,(H,21,22,23)
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n/an/a 510n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM112000
PNG
(US8623892, 2)
Show SMILES COc1cc2cnc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C17H20N4O3/c1-10(2)17(22,16-9-19-21-20-16)15-7-11-5-13(23-3)14(24-4)6-12(11)8-18-15/h5-10,22H,1-4H3,(H,19,20,21)
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n/an/a 960n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM112000
PNG
(US8623892, 2)
Show SMILES COc1cc2cnc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C17H20N4O3/c1-10(2)17(22,16-9-19-21-20-16)15-7-11-5-13(23-3)14(24-4)6-12(11)8-18-15/h5-10,22H,1-4H3,(H,19,20,21)
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US Patent
n/an/a 5.50E+3n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM112001
PNG
(US8623892, 3)
Show SMILES CC(C)C(O)(c1cnn[nH]1)c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1
Show InChI InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM112001
PNG
(US8623892, 3)
Show SMILES CC(C)C(O)(c1cnn[nH]1)c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1
Show InChI InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM112001
PNG
(US8623892, 3)
Show SMILES CC(C)C(O)(c1cnn[nH]1)c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1
Show InChI InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM112000
PNG
(US8623892, 2)
Show SMILES COc1cc2cnc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C17H20N4O3/c1-10(2)17(22,16-9-19-21-20-16)15-7-11-5-13(23-3)14(24-4)6-12(11)8-18-15/h5-10,22H,1-4H3,(H,19,20,21)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM112000
PNG
(US8623892, 2)
Show SMILES COc1cc2cnc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C17H20N4O3/c1-10(2)17(22,16-9-19-21-20-16)15-7-11-5-13(23-3)14(24-4)6-12(11)8-18-15/h5-10,22H,1-4H3,(H,19,20,21)
PDB
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n/an/a 3.30E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM111999
PNG
(US8623892, 1)
Show SMILES COc1cc2ccc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C18H21N3O3/c1-11(2)18(22,17-10-19-21-20-17)14-6-5-12-8-15(23-3)16(24-4)9-13(12)7-14/h5-11,22H,1-4H3,(H,19,20,21)
PDB
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n/an/a 3.30E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM111999
PNG
(US8623892, 1)
Show SMILES COc1cc2ccc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C18H21N3O3/c1-11(2)18(22,17-10-19-21-20-17)14-6-5-12-8-15(23-3)16(24-4)9-13(12)7-14/h5-11,22H,1-4H3,(H,19,20,21)
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n/an/a 3.90E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM111999
PNG
(US8623892, 1)
Show SMILES COc1cc2ccc(cc2cc1OC)C(O)(C(C)C)c1cnn[nH]1
Show InChI InChI=1S/C18H21N3O3/c1-11(2)18(22,17-10-19-21-20-17)14-6-5-12-8-15(23-3)16(24-4)9-13(12)7-14/h5-11,22H,1-4H3,(H,19,20,21)
PDB
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n/an/a 5.70E+4n/an/an/an/an/an/a



Viamet Pharmaceuticals, Inc.

US Patent


Assay Description
In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target an...


US Patent US8623892 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QCN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%