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Patent code US9688624

Compile Data Set for Download or QSAR
Found 12 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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US Patent
n/an/a 20n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(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
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US Patent
n/an/a 20n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM190405
PNG
(US9180183, Quinidine)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19?,20-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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n/an/a 210n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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US Patent
n/an/a 2.20E+3n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50267074
PNG
(CHEMBL446898 | N-3-benzyl-phenobarbital | Phenobar...)
Show SMILES CCC1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C19H18N2O3/c1-2-19(15-11-7-4-8-12-15)16(22)20-18(24)21(17(19)23)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,20,22,24)
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n/an/a 8.70E+3n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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US Patent
n/an/a 2.60E+4n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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n/an/a>5.00E+4n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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n/an/a>5.00E+4n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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n/an/a>5.00E+4n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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US Patent
n/an/a>5.00E+4n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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n/an/a>5.00E+4n/an/an/an/an/an/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%