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Compile Data Set for Download or QSAR

Found 14 hits from Centro Nacional de Investigaciones Oncologicas (CNIO)   
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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130065
PNG
(US8815918, 51)
Show SMILES COC(=O)c1ccc(cc1OC)-c1cnc2sc(nn12)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3N5O3S/c1-29-14-6-9(3-4-11(14)17(28)30-2)13-8-25-18-27(13)26-16(31-18)10-5-12(19(20,21)22)15(23)24-7-10/h3-8H,1-2H3,(H2,23,24)
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n/an/a 18n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130064
PNG
(US8815918, 47)
Show SMILES COc1cncc(c1)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N6OS/c1-26-10-2-9(4-21-6-10)14-24-25-12(7-23-15(25)27-14)8-3-11(16(17,18)19)13(20)22-5-8/h2-7H,1H3,(H2,20,22)
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n/an/a 21n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130058
PNG
(US8815918, 31)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H13F3N6O2S2/c1-30(27,28)25-11-4-2-3-9(5-11)15-24-26-13(8-23-16(26)29-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8,25H,1H3,(H2,21,22)
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n/an/a 28n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130055
PNG
(US8815918, 18)
Show SMILES COc1ccc(cc1OC)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C#N
Show InChI InChI=1S/C18H14N6O2S/c1-25-14-4-3-10(6-15(14)26-2)17-23-24-13(9-22-18(24)27-17)12-5-11(7-19)16(20)21-8-12/h3-6,8-9H,1-2H3,(H2,20,21)
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n/an/a 33n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130061
PNG
(US8815918, 41)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-3-9(5-11)15-24-25-13(8-23-16(25)28-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22)
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n/an/a 50n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130062
PNG
(US8815918, 43)
Show SMILES Cc1ccc(cn1)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N6S/c1-8-2-3-9(5-21-8)14-24-25-12(7-23-15(25)26-14)10-4-11(16(17,18)19)13(20)22-6-10/h2-7H,1H3,(H2,20,22)
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n/an/a 62n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130054
PNG
(US8815918, 17)
Show SMILES COc1ccc(cc1OC)-c1nn2c(cnc2s1)-c1ccc(nc1)C#N
Show InChI InChI=1S/C18H13N5O2S/c1-24-15-6-4-11(7-16(15)25-2)17-22-23-14(10-21-18(23)26-17)12-3-5-13(8-19)20-9-12/h3-7,9-10H,1-2H3
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n/an/a 63n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130059
PNG
(US8815918, 36)
Show SMILES CCn1cc(cn1)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H12F3N7S/c1-2-24-7-9(5-22-24)13-23-25-11(6-21-14(25)26-13)8-3-10(15(16,17)18)12(19)20-4-8/h3-7H,2H2,1H3,(H2,19,20)
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n/an/a 95n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130053
PNG
(US8815918, 15)
Show SMILES COc1cc(ccc1OC1CCNCC1)-c1nn2c(cnc2s1)-c1cnc(N)nc1
Show InChI InChI=1S/C20H21N7O2S/c1-28-17-8-12(2-3-16(17)29-14-4-6-22-7-5-14)18-26-27-15(11-25-20(27)30-18)13-9-23-19(21)24-10-13/h2-3,8-11,14,22H,4-7H2,1H3,(H2,21,23,24)
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n/an/a 115n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130063
PNG
(US8815918, 45)
Show SMILES Nc1ncc(cc1C(F)(F)F)-c1cnc2sc(nn12)-c1cccc(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H17F3N6O3S2/c21-20(22,23)15-9-13(10-25-17(15)24)16-11-26-19-29(16)27-18(33-19)12-2-1-3-14(8-12)34(30,31)28-4-6-32-7-5-28/h1-3,8-11H,4-7H2,(H2,24,25)
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n/an/a 437n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130056
PNG
(US8815918, 23)
Show SMILES COc1ccc(cc1OC)-c1nn2c(cnc2s1)-c1cnc(N2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H23F3N6O2S/c1-30-6-8-31(9-7-30)20-16(23(24,25)26)10-15(12-27-20)17-13-28-22-32(17)29-21(35-22)14-4-5-18(33-2)19(11-14)34-3/h4-5,10-13H,6-9H2,1-3H3
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n/an/a 447n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130057
PNG
(US8815918, 30)
Show SMILES COc1ccc(cc1)-c1nn2c(cnc2s1)-c1cnc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H12F3N5OS/c1-26-11-4-2-9(3-5-11)15-24-25-13(8-23-16(25)27-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22)
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n/an/a 454n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130060
PNG
(US8815918, 40)
Show SMILES Nc1ncc(cc1C(F)(F)F)-c1cnc2sc(nn12)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C18H11F3N6S/c19-18(20,21)12-6-11(7-24-15(12)22)14-8-25-17-27(14)26-16(28-17)10-1-2-13-9(5-10)3-4-23-13/h1-8,23H,(H2,22,24)
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n/an/a 676n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM130052
PNG
(US8815918, 5)
Show SMILES COc1ccc(cn1)-c1c(C)nc2sc(nn12)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C19H18N4O3S/c1-11-17(13-6-8-16(26-4)20-10-13)23-19(21-11)27-18(22-23)12-5-7-14(24-2)15(9-12)25-3/h5-10H,1-4H3
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n/an/a 2.88E+3n/an/an/an/a7.525



Centro Nacional de Investigaciones Oncologicas (CNIO)

US Patent


Assay Description
The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...


US Patent US8815918 (2014)


BindingDB Entry DOI: 10.7270/Q2251GWS
More data for this
Ligand-Target Pair