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Compile Data Set for Download or QSAR

Found 46 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 3A' and Substrate = 'US9096593, 7-Benzyloxy-4-trifluoromethylcoumarin (BFC)'   
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))
BDBM174941
PNG
(US9096593, P-1562)
Show SMILES COc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cc2F)cn1
Show InChI InChI=1S/C21H20FN5O/c1-13-5-17-16(12-27-20(17)24-8-13)6-15-7-18(22)21(26-11-15)25-10-14-3-4-19(28-2)23-9-14/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174925
PNG
(US9096593, P-2198)
Show SMILES CCS(=O)(=O)Nc1ccccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
Show InChI InChI=1S/C23H24FN5O2S/c1-3-32(30,31)29-20-7-5-4-6-17(20)13-25-21-9-8-16(22(24)28-21)11-18-14-27-23-19(18)10-15(2)12-26-23/h4-10,12,14,29H,3,11,13H2,1-2H3,(H,25,28)(H,26,27)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174937
PNG
(US9096593, P-1669)
Show SMILES COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(NC(C)=O)cc23)c(F)n1
Show InChI InChI=1S/C22H20F2N6O2/c1-12(31)29-17-7-18-14(8-26-21(18)27-11-17)5-13-3-4-19(30-20(13)24)25-9-15-6-16(23)10-28-22(15)32-2/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,25,30)(H,26,27)(H,29,31)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174934
PNG
(US9096593, P-1622)
Show SMILES COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(F)cc34)c(F)n2)cn1
Show InChI InChI=1S/C20H17F2N5O/c1-28-18-5-2-12(9-24-18)8-23-17-4-3-13(19(22)27-17)6-14-10-25-20-16(14)7-15(21)11-26-20/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174961
PNG
(US9096593, P-2157)
Show SMILES Cn1cc(F)cc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)c1=O
Show InChI InChI=1S/C19H16ClFN6O/c1-27-10-15(21)3-13(18(27)28)8-26-19-24-5-11(6-25-19)2-12-7-22-17-16(12)4-14(20)9-23-17/h3-7,9-10H,2,8H2,1H3,(H,22,23)(H,24,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174959
PNG
(US9096593, P-2147)
Show SMILES COc1cnc2[nH]cc(Cc3cnc(NCc4ccc(nc4)C(F)(F)F)c(F)c3)c2c1
Show InChI InChI=1S/C21H17F4N5O/c1-31-15-6-16-14(10-29-19(16)30-11-15)4-13-5-17(22)20(28-9-13)27-8-12-2-3-18(26-7-12)21(23,24)25/h2-3,5-7,9-11H,4,8H2,1H3,(H,27,28)(H,29,30)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174915
PNG
(US9096593, P-2139)
Show SMILES COc1ncccc1CNc1ncc(Cc2c[nH]c3ncc(C)cc23)cn1
Show InChI InChI=1S/C20H20N6O/c1-13-6-17-16(12-23-18(17)22-8-13)7-14-9-24-20(25-10-14)26-11-15-4-3-5-21-19(15)27-2/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,23)(H,24,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174924
PNG
(US9096593, P-2131)
Show SMILES Cc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)nc1
Show InChI InChI=1S/C21H20FN5/c1-13-3-5-17(23-9-13)12-24-19-6-4-15(20(22)27-19)8-16-11-26-21-18(16)7-14(2)10-25-21/h3-7,9-11H,8,12H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174923
PNG
(US9096593, P-2118)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4ccnc(F)c4)nc3F)c2c1
Show InChI InChI=1S/C20H17F2N5/c1-12-6-16-15(11-26-20(16)25-9-12)8-14-2-3-18(27-19(14)22)24-10-13-4-5-23-17(21)7-13/h2-7,9,11H,8,10H2,1H3,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174922
PNG
(US9096593, P-2103)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4cccnc4F)nc3F)c2c1
Show InChI InChI=1S/C20H17F2N5/c1-12-7-16-15(11-26-20(16)25-9-12)8-13-4-5-17(27-19(13)22)24-10-14-3-2-6-23-18(14)21/h2-7,9,11H,8,10H2,1H3,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174921
PNG
(US9096593, P-2097)
Show SMILES COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c(OC)n1
Show InChI InChI=1S/C22H22FN5O2/c1-13-8-17-16(12-26-21(17)25-10-13)9-14-4-6-18(27-20(14)23)24-11-15-5-7-19(29-2)28-22(15)30-3/h4-8,10,12H,9,11H2,1-3H3,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174920
PNG
(US9096593, P-2088)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1
Show InChI InChI=1S/C20H17ClFN5/c1-12-6-16-15(11-26-20(16)25-8-12)7-14-3-5-18(27-19(14)22)24-10-13-2-4-17(21)23-9-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174914
PNG
(US9096593, P-2082)
Show SMILES Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(n4)N4CCCC4)nc3)c2c1
Show InChI InChI=1S/C23H25N7/c1-16-9-20-18(14-25-22(20)24-11-16)10-17-12-26-23(27-13-17)28-15-19-5-4-6-21(29-19)30-7-2-3-8-30/h4-6,9,11-14H,2-3,7-8,10,15H2,1H3,(H,24,25)(H,26,27,28)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174913
PNG
(US9096593, P-2081)
Show SMILES Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(n4)N4CCOCC4)nc3)c2c1
Show InChI InChI=1S/C23H25N7O/c1-16-9-20-18(14-25-22(20)24-11-16)10-17-12-26-23(27-13-17)28-15-19-3-2-4-21(29-19)30-5-7-31-8-6-30/h2-4,9,11-14H,5-8,10,15H2,1H3,(H,24,25)(H,26,27,28)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174912
PNG
(US9096593, P-2079)
Show SMILES Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(C)n4)nc3)c2c1
Show InChI InChI=1S/C20H20N6/c1-13-6-18-16(11-22-19(18)21-8-13)7-15-9-23-20(24-10-15)25-12-17-5-3-4-14(2)26-17/h3-6,8-11H,7,12H2,1-2H3,(H,21,22)(H,23,24,25)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174927
PNG
(US9096593, P-2001)
Show SMILES Fc1cncc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)c1
Show InChI InChI=1S/C19H14ClF2N5/c20-14-5-16-13(8-25-19(16)26-9-14)4-12-1-2-17(27-18(12)22)24-7-11-3-15(21)10-23-6-11/h1-3,5-6,8-10H,4,7H2,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174965
PNG
(US9096593, P-2003)
Show SMILES Clc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3)c2c1
Show InChI InChI=1S/C19H15Cl2N5/c20-15-6-16-14(10-25-19(16)26-11-15)5-12-2-4-18(23-7-12)24-9-13-1-3-17(21)22-8-13/h1-4,6-8,10-11H,5,9H2,(H,23,24)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174966
PNG
(US9096593, P-2004)
Show SMILES Fc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
Show InChI InChI=1S/C19H15ClFN5/c20-15-6-16-14(10-25-19(16)26-11-15)5-12-2-4-18(23-7-12)24-9-13-1-3-17(21)22-8-13/h1-4,6-8,10-11H,5,9H2,(H,23,24)(H,25,26)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174936
PNG
(US9096593, P-2019)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(nc4)C(F)(F)F)nc3)c2c1
Show InChI InChI=1S/C21H18F3N5/c1-13-6-17-16(12-29-20(17)28-8-13)7-14-3-5-19(26-9-14)27-11-15-2-4-18(25-10-15)21(22,23)24/h2-6,8-10,12H,7,11H2,1H3,(H,26,27)(H,28,29)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174928
PNG
(US9096593, P-2028)
Show SMILES COc1cnc2[nH]cc(Cc3ccc(NCc4cncc(F)c4)nc3F)c2c1
Show InChI InChI=1S/C20H17F2N5O/c1-28-16-6-17-14(9-25-20(17)26-11-16)5-13-2-3-18(27-19(13)22)24-8-12-4-15(21)10-23-7-12/h2-4,6-7,9-11H,5,8H2,1H3,(H,24,27)(H,25,26)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174929
PNG
(US9096593, P-2029)
Show SMILES COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cn1
Show InChI InChI=1S/C21H20FN5O/c1-13-7-17-16(12-26-21(17)25-9-13)8-15-4-5-18(27-20(15)22)23-10-14-3-6-19(28-2)24-11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174930
PNG
(US9096593, P-2030)
Show SMILES COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(OC)nc4)nc3F)c2c1
Show InChI InChI=1S/C21H20FN5O2/c1-28-16-8-17-15(11-25-21(17)26-12-16)7-14-4-5-18(27-20(14)22)23-9-13-3-6-19(29-2)24-10-13/h3-6,8,10-12H,7,9H2,1-2H3,(H,23,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174931
PNG
(US9096593, P-2031)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(nc4)C(F)(F)F)nc3F)c2c1
Show InChI InChI=1S/C21H17F4N5/c1-12-6-16-15(11-29-20(16)28-8-12)7-14-3-5-18(30-19(14)22)27-10-13-2-4-17(26-9-13)21(23,24)25/h2-6,8-9,11H,7,10H2,1H3,(H,27,30)(H,28,29)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174942
PNG
(US9096593, P-2037)
Show SMILES COc1ccnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c12
Show InChI InChI=1S/C21H18ClFN4O/c1-28-17-8-9-24-21-19(17)15(12-26-21)10-14-4-7-18(27-20(14)23)25-11-13-2-5-16(22)6-3-13/h2-9,12H,10-11H2,1H3,(H,24,26)(H,25,27)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174946
PNG
(US9096593, P-2045)
Show SMILES COc1ncccc1CNc1ccc(Cc2c[nH]c3ncccc23)c(F)n1
Show InChI InChI=1S/C20H18FN5O/c1-27-20-14(4-2-9-23-20)11-24-17-7-6-13(18(21)26-17)10-15-12-25-19-16(15)5-3-8-22-19/h2-9,12H,10-11H2,1H3,(H,22,25)(H,24,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174948
PNG
(US9096593, P-2049)
Show SMILES COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
Show InChI InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174949
PNG
(US9096593, P-2052)
Show SMILES COc1ncccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
Show InChI InChI=1S/C21H20FN5O/c1-13-8-17-16(12-26-20(17)25-10-13)9-14-5-6-18(27-19(14)22)24-11-15-4-3-7-23-21(15)28-2/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174951
PNG
(US9096593, P-2062)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1
Show InChI InChI=1S/C21H17F4N5/c1-12-6-16-14(10-29-20(16)28-8-12)7-13-2-3-18(30-19(13)22)27-11-15-9-26-5-4-17(15)21(23,24)25/h2-6,8-10H,7,11H2,1H3,(H,27,30)(H,28,29)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174952
PNG
(US9096593, P-2063)
Show SMILES FC(F)(F)c1ccncc1CNc1ccc(Cc2c[nH]c3ncc(Cl)cc23)cn1
Show InChI InChI=1S/C20H15ClF3N5/c21-15-6-16-13(9-28-19(16)29-11-15)5-12-1-2-18(26-7-12)27-10-14-8-25-4-3-17(14)20(22,23)24/h1-4,6-9,11H,5,10H2,(H,26,27)(H,28,29)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174953
PNG
(US9096593, P-2067)
Show SMILES Cc1cnc2[nH]cc(Cc3ccc(NCc4ccnc(C)c4)nc3F)c2c1
Show InChI InChI=1S/C21H20FN5/c1-13-7-18-17(12-26-21(18)25-10-13)9-16-3-4-19(27-20(16)22)24-11-15-5-6-23-14(2)8-15/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174955
PNG
(US9096593, P-2071)
Show SMILES COc1cc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c(F)cn1
Show InChI InChI=1S/C21H19F2N5O/c1-12-5-16-14(9-27-21(16)26-8-12)6-13-3-4-18(28-20(13)23)24-10-15-7-19(29-2)25-11-17(15)22/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,26,27)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174956
PNG
(US9096593, P-2073)
Show SMILES COc1ncc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cn2)cc1F
Show InChI InChI=1S/C20H19FN6O/c1-12-3-16-15(11-23-18(16)22-6-12)4-13-8-25-20(26-9-13)27-10-14-5-17(21)19(28-2)24-7-14/h3,5-9,11H,4,10H2,1-2H3,(H,22,23)(H,25,26,27)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174957
PNG
(US9096593, P-2075)
Show SMILES Cc1cc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)ccn1
Show InChI InChI=1S/C20H17ClFN5/c1-12-6-13(4-5-23-12)9-24-18-3-2-14(19(22)27-18)7-15-10-25-20-17(15)8-16(21)11-26-20/h2-6,8,10-11H,7,9H2,1H3,(H,24,27)(H,25,26)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174911
PNG
(US9096593, P-2078)
Show SMILES Cc1cnc2[nH]cc(Cc3cnc(NCc4ccc(Cl)nc4)nc3)c2c1
Show InChI InChI=1S/C19H17ClN6/c1-12-4-16-15(11-23-18(16)22-6-12)5-14-9-25-19(26-10-14)24-8-13-2-3-17(20)21-7-13/h2-4,6-7,9-11H,5,8H2,1H3,(H,22,23)(H,24,25,26)
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n/an/a<5.00E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174943
PNG
(US9096593, P-2038)
Show SMILES COc1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
Show InChI InChI=1S/C19H17ClN6O/c1-27-17-3-2-12(6-21-17)7-24-19-25-8-13(9-26-19)4-14-10-22-18-16(14)5-15(20)11-23-18/h2-3,5-6,8-11H,4,7H2,1H3,(H,22,23)(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174964
PNG
(US9096593, P-2172)
Show SMILES Fc1cc(Cc2c[nH]c3ncc(Cl)cc23)cnc1NCc1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C20H14ClF4N5/c21-14-5-15-13(9-29-18(15)30-10-14)3-12-4-16(22)19(28-8-12)27-7-11-1-2-17(26-6-11)20(23,24)25/h1-2,4-6,8-10H,3,7H2,(H,27,28)(H,29,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174932
PNG
(US9096593, P-2032)
Show SMILES COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1
Show InChI InChI=1S/C21H18ClFN4O/c1-28-17-9-18-15(11-25-21(18)26-12-17)8-14-4-7-19(27-20(14)23)24-10-13-2-5-16(22)6-3-13/h2-7,9,11-12H,8,10H2,1H3,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174958
PNG
(US9096593, P-2146)
Show SMILES Cc1cnc2[nH]cc(Cc3cnc(NCc4ccc(nc4)C(F)(F)F)c(F)c3)c2c1
Show InChI InChI=1S/C21H17F4N5/c1-12-4-16-15(11-30-19(16)27-7-12)5-14-6-17(22)20(29-10-14)28-9-13-2-3-18(26-8-13)21(23,24)25/h2-4,6-8,10-11H,5,9H2,1H3,(H,27,30)(H,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174918
PNG
(US9096593, P-2061)
Show SMILES COc1ncc(F)cc1CNc1ncc(Cc2c[nH]c3ncc(C)cc23)cn1
Show InChI InChI=1S/C20H19FN6O/c1-12-3-17-14(9-23-18(17)22-6-12)4-13-7-25-20(26-8-13)27-10-15-5-16(21)11-24-19(15)28-2/h3,5-9,11H,4,10H2,1-2H3,(H,22,23)(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174938
PNG
(US9096593, P-1679)
Show SMILES CS(=O)(=O)Nc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1
Show InChI InChI=1S/C20H18ClFN6O2S/c1-31(29,30)28-15-7-16-14(10-25-20(16)26-11-15)6-13-3-5-18(27-19(13)22)24-9-12-2-4-17(21)23-8-12/h2-5,7-8,10-11,28H,6,9H2,1H3,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174963
PNG
(US9096593, P-2165)
Show SMILES COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)cc1F
Show InChI InChI=1S/C20H16ClF2N5O/c1-29-20-16(22)4-11(8-27-20)7-24-17-3-2-12(18(23)28-17)5-13-9-25-19-15(13)6-14(21)10-26-19/h2-4,6,8-10H,5,7H2,1H3,(H,24,28)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174967
PNG
(US9096593, P-2193)
Show SMILES COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(cc23)C#N)c(F)n1
Show InChI InChI=1S/C21H16F2N6O/c1-30-21-15(6-16(22)11-28-21)10-25-18-3-2-13(19(23)29-18)5-14-9-27-20-17(14)4-12(7-24)8-26-20/h2-4,6,8-9,11H,5,10H2,1H3,(H,25,29)(H,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174947
PNG
(US9096593, P-2048)
Show SMILES COc1cnc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cc1F
Show InChI InChI=1S/C21H19F2N5O/c1-12-5-16-14(9-27-21(16)26-8-12)6-13-3-4-19(28-20(13)23)25-10-15-7-17(22)18(29-2)11-24-15/h3-5,7-9,11H,6,10H2,1-2H3,(H,25,28)(H,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174919
PNG
(US9096593, P-2064)
Show SMILES COc1ncc(F)cc1CNc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1
Show InChI InChI=1S/C19H16ClFN6O/c1-28-18-13(3-15(21)10-24-18)8-27-19-25-5-11(6-26-19)2-12-7-22-17-16(12)4-14(20)9-23-17/h3-7,9-10H,2,8H2,1H3,(H,22,23)(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174944
PNG
(US9096593, P-2043)
Show SMILES COc1cnc2[nH]cc(Cc3ccc(NCc4cccnc4OC)nc3F)c2c1
Show InChI InChI=1S/C21H20FN5O2/c1-28-16-9-17-15(11-25-20(17)26-12-16)8-13-5-6-18(27-19(13)22)24-10-14-4-3-7-23-21(14)29-2/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM174950
PNG
(US9096593, P-2057)
Show SMILES COc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cn2)cn1
Show InChI InChI=1S/C20H20N6O/c1-13-5-17-16(12-23-19(17)22-7-13)6-15-10-25-20(26-11-15)24-9-14-3-4-18(27-2)21-8-14/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23)(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of ...


US Patent US9096593 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DXR
More data for this
Ligand-Target Pair