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Compile Data Set for Download or QSAR

Found 602 hits with Last Name = 'yue' and Initial = 'q'   
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))
BDBM50394918
PNG
(CHEMBL2165504)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36)
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6.60E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394917
PNG
(CHEMBL2165505)
Show SMILES Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1 |r|
Show InChI InChI=1S/C26H29FN6O2S/c27-20-1-2-21-19(3-4-28-21)23(20)25-29-22-13-18(15-31-5-6-32-7-12-35-16-17(32)14-31)36-24(22)26(30-25)33-8-10-34-11-9-33/h1-4,13,17,28H,5-12,14-16H2/t17-/m1/s1
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7.80E+4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043407
PNG
(CHEMBL3355476)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1c(F)ncc2[nH]ccc12 |r|
Show InChI InChI=1/C19H19FN6O/c1-11-9-27-6-5-26(11)19-17-15(25(2)10-23-17)7-13(24-19)16-12-3-4-21-14(12)8-22-18(16)20/h3-4,7-8,10-11,21H,5-6,9H2,1-2H3/t11-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043409
PNG
(CHEMBL3355474)
Show SMILES C[C@H](n1cnc2c(nc(cc12)-c1cncc2[nH]ccc12)N1CCOC[C@H]1C)S(C)(=O)=O |r|
Show InChI InChI=1/C21H24N6O3S/c1-13-11-30-7-6-26(13)21-20-19(27(12-24-20)14(2)31(3,28)29)8-17(25-21)16-9-22-10-18-15(16)4-5-23-18/h4-5,8-10,12-14,23H,6-7,11H2,1-3H3/t13-,14-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043385
PNG
(CHEMBL3355072)
Show SMILES C[C@@H]1Cn2ncc(c2CN1c1ccnc2[nH]ccc12)-c1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H21N5O2S/c1-14-12-26-20(13-25(14)19-8-10-23-21-17(19)7-9-22-21)18(11-24-26)15-3-5-16(6-4-15)29(2,27)28/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043387
PNG
(CHEMBL3355074)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12 |r|
Show InChI InChI=1/C20H25ClN6O2S/c1-13-11-27-18(12-26(13)17-9-19(21)24-20-15(17)3-6-22-20)16(10-23-27)14-4-7-25(8-5-14)30(2,28)29/h3,6,9-10,13-14H,4-5,7-8,11-12H2,1-2H3,(H,22,24)/t13-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043408
PNG
(CHEMBL3355475)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1cncc2[nH]ccc12 |r|
Show InChI InChI=1/C19H20N6O/c1-12-10-26-6-5-25(12)19-18-17(24(2)11-22-18)7-15(23-19)14-8-20-9-16-13(14)3-4-21-16/h3-4,7-9,11-12,21H,5-6,10H2,1-2H3/t12-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394916
PNG
(CHEMBL2165506)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36)
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n/an/a 0.480n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043384
PNG
(CHEMBL3355071)
Show SMILES C[C@@H]1Cn2ncc(c2CN1c1ccnc2[nH]ccc12)-c1ccc(cc1)S(=O)(=O)N(C)C |r|
Show InChI InChI=1/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/s2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043411
PNG
(CHEMBL3355480)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1nncc2[nH]ccc12 |r|
Show InChI InChI=1/C18H19N7O/c1-11-9-26-6-5-25(11)18-17-15(24(2)10-20-17)7-13(22-18)16-12-3-4-19-14(12)8-21-23-16/h3-4,7-8,10-11,19H,5-6,9H2,1-2H3/t11-/s2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043382
PNG
(CHEMBL3355069)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H18N6O2S/c1-26(2)30(28,29)15-5-3-14(4-6-15)19-13-24-20-8-7-18(25-27(19)20)16-9-11-22-21-17(16)10-12-23-21/h3-13H,1-2H3,(H,22,23)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394910
PNG
(CHEMBL2165512)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cncc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-7-5-32(6-8-34)16-17-13-20-22(37-17)24(33-9-11-36-12-10-33)31-23(30-20)19-14-28-15-21-18(19)3-4-29-21/h3-4,13-15,29H,5-12,16H2,1-2H3,(H2,27,35)
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n/an/a 0.670n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043386
PNG
(CHEMBL3355073)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1/C20H26N6O2S/c1-14-12-26-19(13-25(14)18-4-8-22-20-16(18)3-7-21-20)17(11-23-26)15-5-9-24(10-6-15)29(2,27)28/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3,(H,21,22)/t14-/s2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043383
PNG
(CHEMBL3355070)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cnn2CCN(Cc12)c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H22N6O2S/c1-25(2)30(28,29)16-5-3-15(4-6-16)18-13-24-27-12-11-26(14-20(18)27)19-8-10-23-21-17(19)7-9-22-21/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043410
PNG
(CHEMBL3355473)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(CS(C)(=O)=O)cnc12)-c1cccc2[nH]ccc12 |r|
Show InChI InChI=1/C21H23N5O3S/c1-14-11-29-9-8-26(14)21-20-19(25(12-23-20)13-30(2,27)28)10-18(24-21)15-4-3-5-17-16(15)6-7-22-17/h3-7,10,12,14,22H,8-9,11,13H2,1-2H3/t14-/s2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394913
PNG
(CHEMBL2165509)
Show SMILES Cc1cc2c(cccc2[nH]1)-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)C(C)(C)C(N)=O)cc2n1
Show InChI InChI=1S/C28H35N7O2S/c1-18-15-21-20(5-4-6-22(21)30-18)25-31-23-16-19(38-24(23)26(32-25)34-11-13-37-14-12-34)17-33-7-9-35(10-8-33)28(2,3)27(29)36/h4-6,15-16,30H,7-14,17H2,1-3H3,(H2,29,36)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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n/an/a 1.10n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-2 nAChR


Bioorg Med Chem Lett 17: 6245-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.026
BindingDB Entry DOI: 10.7270/Q24J0GBN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394920
PNG
(CHEMBL2165672)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394921
PNG
(CHEMBL2165671)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H33N7O2S/c1-27(2,26(28)35)34-10-8-32(9-11-34)17-18-16-22-23(37-18)25(33-12-14-36-15-13-33)31-24(30-22)20-4-3-5-21-19(20)6-7-29-21/h3-7,16,29H,8-15,17H2,1-2H3,(H2,28,35)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043389
PNG
(CHEMBL3352844)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1ccnc2[nH]cnc12 |r|
Show InChI InChI=1/C19H25N7O2S/c1-13-10-26-17(11-25(13)16-3-6-20-19-18(16)21-12-22-19)15(9-23-26)14-4-7-24(8-5-14)29(2,27)28/h3,6,9,12-14H,4-5,7-8,10-11H2,1-2H3,(H,20,21,22)/t13-/s2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394909
PNG
(CHEMBL2165513)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2ccnc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-9-7-32(8-10-34)16-17-15-20-21(37-17)24(33-11-13-36-14-12-33)31-23(30-20)19-4-6-29-22-18(19)3-5-28-22/h3-6,15H,7-14,16H2,1-2H3,(H2,27,35)(H,28,29)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394893
PNG
(CHEMBL2165502)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3(C)C)C3COC3)cc2n1
Show InChI InChI=1S/C29H37N7O2S/c1-4-25-30-22-7-5-6-8-24(22)36(25)28-31-23-15-21(39-26(23)27(32-28)33-11-13-37-14-12-33)16-35-10-9-34(19-29(35,2)3)20-17-38-18-20/h5-8,15,20H,4,9-14,16-19H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394903
PNG
(CHEMBL2165492)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(C)sc3ccccc23)CC1
Show InChI InChI=1S/C27H33N5OS2/c1-18-24(21-6-4-5-7-23(21)34-18)26-28-22-16-20(17-31-10-8-19(9-11-31)30(2)3)35-25(22)27(29-26)32-12-14-33-15-13-32/h4-7,16,19H,8-15,17H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394897
PNG
(CHEMBL2165498)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2c(C)nc3ccccc23)CC1
Show InChI InChI=1S/C26H33N7OS/c1-18-27-21-6-4-5-7-23(21)33(18)26-28-22-16-20(17-31-10-8-19(9-11-31)30(2)3)35-24(22)25(29-26)32-12-14-34-15-13-32/h4-7,16,19H,8-15,17H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394918
PNG
(CHEMBL2165504)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394919
PNG
(CHEMBL2165503)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-8-6-32(7-9-34)16-17-14-21-22(37-17)24(33-10-12-36-13-11-33)30-23(29-21)18-4-3-5-20-19(18)15-28-31-20/h3-5,14-15H,6-13,16H2,1-2H3,(H2,27,35)(H,28,31)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394915
PNG
(CHEMBL2165507)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(cc3[nH]ccc23)C#N)CC1)C(N)=O
Show InChI InChI=1S/C28H32N8O2S/c1-28(2,27(30)37)36-7-5-34(6-8-36)17-19-15-23-24(39-19)26(35-9-11-38-12-10-35)33-25(32-23)21-13-18(16-29)14-22-20(21)3-4-31-22/h3-4,13-15,31H,5-12,17H2,1-2H3,(H2,30,37)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394911
PNG
(CHEMBL2165511)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2nccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-9-7-32(8-10-34)16-17-15-20-22(37-17)24(33-11-13-36-14-12-33)31-23(30-20)21-18-3-5-28-19(18)4-6-29-21/h3-6,15,28H,7-14,16H2,1-2H3,(H2,27,35)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394895
PNG
(CHEMBL2165500)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)S(C)(=O)=O)cc2n1
Show InChI InChI=1S/C25H31N7O3S2/c1-3-22-26-19-6-4-5-7-21(19)32(22)25-27-20-16-18(17-29-8-10-31(11-9-29)37(2,33)34)36-23(20)24(28-25)30-12-14-35-15-13-30/h4-7,16H,3,8-15,17H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394896
PNG
(CHEMBL2165499)
Show SMILES Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)C(C)(C)C(N)=O)cc2n1
Show InChI InChI=1S/C27H34N8O2S/c1-18-29-20-6-4-5-7-22(20)35(18)26-30-21-16-19(38-23(21)24(31-26)33-12-14-37-15-13-33)17-32-8-10-34(11-9-32)27(2,3)25(28)36/h4-7,16H,8-15,17H2,1-3H3,(H2,28,36)
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043403
PNG
(CHEMBL3355472)
Show SMILES CS(=O)(=O)Cn1cnc2c(nc(cc12)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C20H21N5O3S/c1-29(26,27)13-25-12-22-19-18(25)11-17(23-20(19)24-7-9-28-10-8-24)14-3-2-4-16-15(14)5-6-21-16/h2-6,11-12,21H,7-10,13H2,1H3
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394894
PNG
(CHEMBL2165501)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(CC3)C(C)(C)O)cc2n1
Show InChI InChI=1S/C28H36N6O2S/c1-4-24-29-21-7-5-6-8-23(21)34(24)27-30-22-17-20(18-32-11-9-19(10-12-32)28(2,3)35)37-25(22)26(31-27)33-13-15-36-16-14-33/h5-8,17,19,35H,4,9-16,18H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394900
PNG
(CHEMBL2165495)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c[nH]c3ccccc23)CC1
Show InChI InChI=1S/C26H32N6OS/c1-30(2)18-7-9-31(10-8-18)17-19-15-23-24(34-19)26(32-11-13-33-14-12-32)29-25(28-23)21-16-27-22-6-4-3-5-20(21)22/h3-6,15-16,18,27H,7-14,17H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50089931
PNG
(CHEMBL3581197)
Show SMILES C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(CC2=O)c2c(Cl)cccc2Cl)c1)c1ccccc1 |r,c:13|
Show InChI InChI=1/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3/t16-,19?/s2
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A by biochemical assay


Bioorg Med Chem Lett 25: 75-82 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.008
BindingDB Entry DOI: 10.7270/Q2BR8TXC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043413
PNG
(CHEMBL3355478)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(CS(C)(=O)=O)cnc12)-c1cnc(N)nc1 |r|
Show InChI InChI=1/C17H21N7O3S/c1-11-8-27-4-3-24(11)16-15-14(23(9-21-15)10-28(2,25)26)5-13(22-16)12-6-19-17(18)20-7-12/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)/t11-/s2
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394914
PNG
(CHEMBL2165508)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)cc(F)c3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H31F2N7O2S/c1-27(2,26(30)37)36-7-5-34(6-8-36)15-16-13-20-23(39-16)25(35-9-11-38-12-10-35)33-24(32-20)21-17-3-4-31-22(17)19(29)14-18(21)28/h3-4,13-14,31H,5-12,15H2,1-2H3,(H2,30,37)
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n/an/a 6n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50043381
PNG
(CHEMBL3355068)
Show SMILES COc1ccc(cc1OC)-c1ccc2ncc(-c3ccc(cc3)C(N)=O)n2n1
Show InChI InChI=1S/C21H18N4O3/c1-27-18-9-7-15(11-19(18)28-2)16-8-10-20-23-12-17(25(20)24-16)13-3-5-14(6-4-13)21(22)26/h3-12H,1-2H3,(H2,22,26)
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394917
PNG
(CHEMBL2165505)
Show SMILES Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1 |r|
Show InChI InChI=1S/C26H29FN6O2S/c27-20-1-2-21-19(3-4-28-21)23(20)25-29-22-13-18(15-31-5-6-32-7-12-35-16-17(32)14-31)36-24(22)26(30-25)33-8-10-34-11-9-33/h1-4,13,17,28H,5-12,14-16H2/t17-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394902
PNG
(CHEMBL2165493)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2n[nH]c3ccccc23)CC1
Show InChI InChI=1S/C25H31N7OS/c1-30(2)17-7-9-31(10-8-17)16-18-15-21-23(34-18)25(32-11-13-33-14-12-32)27-24(26-21)22-19-5-3-4-6-20(19)28-29-22/h3-6,15,17H,7-14,16H2,1-2H3,(H,28,29)
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n/an/a 9.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394899
PNG
(CHEMBL2165496)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2ccc3ccccc23)CC1
Show InChI InChI=1S/C26H32N6OS/c1-29(2)20-8-10-30(11-9-20)18-21-17-22-24(34-21)25(31-13-15-33-16-14-31)28-26(27-22)32-12-7-19-5-3-4-6-23(19)32/h3-7,12,17,20H,8-11,13-16,18H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394906
PNG
(CHEMBL2165668)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc(C)c2)CC1
Show InChI InChI=1S/C25H33N5OS/c1-18-5-4-6-19(15-18)24-26-22-16-21(17-29-9-7-20(8-10-29)28(2)3)32-23(22)25(27-24)30-11-13-31-14-12-30/h4-6,15-16,20H,7-14,17H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420692
PNG
(CHEMBL2087076)
Show SMILES OCCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
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n/an/a 13n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50089926
PNG
(CHEMBL3581201)
Show SMILES CC(C)Oc1ccc(Cl)c(C2CC(O)=C(Sc3cc(O)ccc3C#N)C(=O)C2)c1Cl |t:13|
Show InChI InChI=1/C22H19Cl2NO4S/c1-11(2)29-18-6-5-15(23)20(21(18)24)13-7-16(27)22(17(28)8-13)30-19-9-14(26)4-3-12(19)10-25/h3-6,9,11,13,26-27H,7-8H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A by biochemical assay


Bioorg Med Chem Lett 25: 75-82 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.008
BindingDB Entry DOI: 10.7270/Q2BR8TXC
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420696
PNG
(CHEMBL2087080)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C17H16FIN4O4/c18-13-5-9(19)1-3-15(13)21-16-11(2-4-14-12(16)6-20-22-14)17(26)23-27-8-10(25)7-24/h1-6,10,21,24-25H,7-8H2,(H,20,22)(H,23,26)/t10-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420701
PNG
(CHEMBL2087461)
Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)
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n/an/a 15n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394901
PNG
(CHEMBL2165494)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2ncc3ccccc23)CC1
Show InChI InChI=1S/C25H31N7OS/c1-29(2)19-7-9-30(10-8-19)17-20-15-21-23(34-20)24(31-11-13-33-14-12-31)28-25(27-21)32-22-6-4-3-5-18(22)16-26-32/h3-6,15-16,19H,7-14,17H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420702
PNG
(CHEMBL2087462)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C17H15FIN3O4S/c18-13-5-10(19)2-4-14(13)21-15-12(3-1-9-6-20-27-16(9)15)17(25)22-26-8-11(24)7-23/h1-6,11,21,23-24H,7-8H2,(H,22,25)/t11-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394898
PNG
(CHEMBL2165497)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2cnc3ccccc23)CC1
Show InChI InChI=1S/C25H31N7OS/c1-29(2)18-7-9-30(10-8-18)16-19-15-21-23(34-19)24(31-11-13-33-14-12-31)28-25(27-21)32-17-26-20-5-3-4-6-22(20)32/h3-6,15,17-18H,7-14,16H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
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