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Patent code US9447092

Compile Data Set for Download or QSAR
Found 48 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 2D6 (2D6)


(Homo sapiens (Human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (Human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (Human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

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Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (Human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Myc-tagged Aurora A was transfected in Hela cells using Lipofectamine LTX in 24 well plates, and 24 hours after transfection, cells were treated with...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Myc-tagged Aurora A was transfected in Hela cells using Lipofectamine LTX in 24 well plates, and 24 hours after transfection, cells were treated with...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Myc-tagged Aurora A was transfected in Hela cells using Lipofectamine LTX in 24 well plates, and 24 hours after transfection, cells were treated with...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Myc-tagged Aurora A was transfected in Hela cells using Lipofectamine LTX in 24 well plates, and 24 hours after transfection, cells were treated with...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Myc-tagged Aurora A was transfected in Hela cells using Lipofectamine LTX in 24 well plates, and 24 hours after transfection, cells were treated with...


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


(Homo sapiens (human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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n/an/a<1.00E+3n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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n/an/a<1.00E+3n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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n/an/a 5.50E+3n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
All hERG percentage inhibitions at 10 uM compound concentration were determined by Millipore in a high-throughput cell-based electrophysiology assay ...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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n/an/a 9.50E+3n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
All hERG percentage inhibitions at 10 uM compound concentration were determined by Millipore in a high-throughput cell-based electrophysiology assay ...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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n/an/a 1.08E+4n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
All hERG percentage inhibitions at 10 uM compound concentration were determined by Millipore in a high-throughput cell-based electrophysiology assay ...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
All hERG percentage inhibitions at 10 uM compound concentration were determined by Millipore in a high-throughput cell-based electrophysiology assay ...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/a>2.50E+4n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
All hERG percentage inhibitions at 10 uM compound concentration were determined by Millipore in a high-throughput cell-based electrophysiology assay ...


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


(Homo sapiens (human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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n/an/a 3.00E+4n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247370
PNG
(US9447092, 3)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


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


(Homo sapiens (human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3 (K663Q)


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3 (R834Q)


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 110n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 7.5n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


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More data for this
Ligand-Target Pair
Tyrosine Kinase FLT3 Mutant (N841I)


(Homo sapiens)
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 16n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 6.20n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine Kinase FLT3 Mutant (D835H)


(Homo sapiens)
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 11n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 48n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine Kinase FLT3 Mutant (D835Y)


(Homo sapiens)
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 14n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


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