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Compile Data Set for Download or QSAR

Found 562 hits with Last Name = 'seward' and Initial = 'em'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
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))
BDBM50438628
PNG
(CHEMBL2414299)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C28H36N8O3S/c1-3-23-29-21-6-4-5-7-22(21)36(23)28-31-26-25(27(32-28)34-10-12-39-13-11-34)30-24(33(26)2)16-19-17-35(18-19)20-8-14-40(37,38)15-9-20/h4-7,19-20H,3,8-18H2,1-2H3
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0.230n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
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))
BDBM50438634
PNG
(CHEMBL2414301)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C3)C(=O)C(C)C)n(C)c2n1
Show InChI InChI=1S/C27H34N8O2/c1-5-21-28-19-8-6-7-9-20(19)35(21)27-30-24-23(25(31-27)33-10-12-37-13-11-33)29-22(32(24)4)14-18-15-34(16-18)26(36)17(2)3/h6-9,17-18H,5,10-16H2,1-4H3
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0.360n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50403075
PNG
(CHEMBL2216902)
Show SMILES CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C28H36N8O4S/c1-18(2)24-29-21-6-4-5-7-22(21)36(24)27-31-25-23(26(32-27)34-10-12-39-13-11-34)30-28(33(25)3)40-20-16-35(17-20)19-8-14-41(37,38)15-9-19/h4-7,18-20H,8-17H2,1-3H3
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0.470n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50403074
PNG
(CHEMBL2216903)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C3)C(=O)C(C)C)n(C)c2n1
Show InChI InChI=1S/C26H32N8O3/c1-5-20-27-18-8-6-7-9-19(18)34(20)25-29-22-21(23(30-25)32-10-12-36-13-11-32)28-26(31(22)4)37-17-14-33(15-17)24(35)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3
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0.580n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438630
PNG
(CHEMBL2414297)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C28H37N9O3S/c1-4-23-29-21-7-5-6-8-22(21)37(23)27-31-25-24(26(32-27)35-11-13-40-14-12-35)30-28(34(25)3)33(2)20-17-36(18-20)19-9-15-41(38,39)16-10-19/h5-8,19-20H,4,9-18H2,1-3H3
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0.590n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438633
PNG
(CHEMBL2414294)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(CC3)C(C)(C)C(N)=O)n(C)c2n1
Show InChI InChI=1S/C28H36N10O3/c1-5-20-30-18-8-6-7-9-19(18)38(20)27-32-22-21(23(33-27)35-14-16-41-17-15-35)31-24(34(22)4)25(39)36-10-12-37(13-11-36)28(2,3)26(29)40/h6-9H,5,10-17H2,1-4H3,(H2,29,40)
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438635
PNG
(CHEMBL2414300)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C3)C(=O)C(C)C)n(C)c2n1
Show InChI InChI=1S/C26H33N9O2/c1-5-20-28-18-8-6-7-9-19(18)35(20)26-30-22-21(23(31-26)33-10-12-37-13-11-33)29-25(32(22)4)27-17-14-34(15-17)24(36)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,29)
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0.880n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438629
PNG
(CHEMBL2414298)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C27H35N9O3S/c1-3-22-29-20-6-4-5-7-21(20)36(22)27-31-24-23(25(32-27)34-10-12-39-13-11-34)30-26(33(24)2)28-18-16-35(17-18)19-8-14-40(37,38)15-9-19/h4-7,18-19H,3,8-17H2,1-2H3,(H,28,30)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438637
PNG
(CHEMBL2414238)
Show SMILES CC(C)(O)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C26H32N6O2S/c1-26(2,33)17-6-8-31(9-7-17)16-18-14-22-23(35-18)25(32-10-12-34-13-11-32)29-24(28-22)19-4-3-5-21-20(19)15-27-30-21/h3-5,14-15,17,33H,6-13,16H2,1-2H3,(H,27,30)
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396642
PNG
(CHEMBL2171939)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(CC3)C(C)(C)C(N)=O)n(C)c2n1
Show InChI InChI=1S/C28H38N10O2/c1-5-21-30-19-8-6-7-9-20(19)38(21)27-32-24-23(25(33-27)36-14-16-40-17-15-36)31-22(34(24)4)18-35-10-12-37(13-11-35)28(2,3)26(29)39/h6-9H,5,10-18H2,1-4H3,(H2,29,39)
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396628
PNG
(CHEMBL2171944)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC3)C(C)(C)O)n(C)c2n1
Show InChI InChI=1S/C28H38N8O2/c1-5-22-29-20-8-6-7-9-21(20)36(22)27-31-25-24(26(32-27)35-14-16-38-17-15-35)30-23(33(25)4)18-34-12-10-19(11-13-34)28(2,3)37/h6-9,19,37H,5,10-18H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396633
PNG
(CHEMBL2171952)
Show SMILES CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(CC3)C(C)(C)O)n(C)c2n1
Show InChI InChI=1S/C29H40N8O2/c1-19(2)25-30-21-8-6-7-9-22(21)37(25)28-32-26-24(27(33-28)36-14-16-39-17-15-36)31-23(34(26)5)18-35-12-10-20(11-13-35)29(3,4)38/h6-9,19-20,38H,10-18H2,1-5H3
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438636
PNG
(CHEMBL2414239)
Show SMILES Cn1c(CN2CCC(CC2)C(C)(C)O)nc2c(nc(nc12)-c1cccc2[nH]ncc12)N1CCOCC1
Show InChI InChI=1S/C26H34N8O2/c1-26(2,35)17-7-9-33(10-8-17)16-21-28-22-24(32(21)3)29-23(30-25(22)34-11-13-36-14-12-34)18-5-4-6-20-19(18)15-27-31-20/h4-6,15,17,35H,7-14,16H2,1-3H3,(H,27,31)
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2.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438631
PNG
(CHEMBL2414296)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(CC3)C(C)(C)O)n(C)c2n1
Show InChI InChI=1S/C28H36N8O3/c1-5-21-29-19-8-6-7-9-20(19)36(21)27-31-23-22(24(32-27)34-14-16-39-17-15-34)30-25(33(23)4)26(37)35-12-10-18(11-13-35)28(2,3)38/h6-9,18,38H,5,10-17H2,1-4H3
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3.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
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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5.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032623
PNG
(CHEMBL3354183)
Show SMILES C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
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9n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032630
PNG
(CHEMBL3354191)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(nc(N)c3cn2)C(C)C)n1
Show InChI InChI=1S/C19H26N8O/c1-12(2)27-15-10-17(22-11-14(15)18(20)25-27)23-16-4-7-21-19(24-16)26-8-5-13(28-3)6-9-26/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,20,25)(H,21,22,23,24)
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12n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50438632
PNG
(CHEMBL2414295)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(C(=O)N3CCN(CC3)C(C)(C)C(N)=O)c(C)c2n1
Show InChI InChI=1S/C29H36N8O3S/c1-5-21-31-19-8-6-7-9-20(19)37(21)28-32-22-18(2)23(41-24(22)25(33-28)34-14-16-40-17-15-34)26(38)35-10-12-36(13-11-35)29(3,4)27(30)39/h6-9H,5,10-17H2,1-4H3,(H2,30,39)
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13n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032612
PNG
(CHEMBL3352835)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C22H22Cl2N6O2/c1-32-15-7-11-30(12-8-15)22-26-10-6-18(29-22)28-19-13-14(5-9-25-19)27-21(31)20-16(23)3-2-4-17(20)24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,25,26,27,28,29,31)
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14n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032625
PNG
(CHEMBL3354187)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(cc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
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16n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50032612
PNG
(CHEMBL3352835)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C22H22Cl2N6O2/c1-32-15-7-11-30(12-8-15)22-26-10-6-18(29-22)28-19-13-14(5-9-25-19)27-21(31)20-16(23)3-2-4-17(20)24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,25,26,27,28,29,31)
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16n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin)


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032627
PNG
(CHEMBL3354189)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(ccc3cn2)C2CCCC2)n1
Show InChI InChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
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17n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032631
PNG
(CHEMBL3354192)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3c(n[nH]c3cn2)C(C)C)n1
Show InChI InChI=1S/C19H25N7O/c1-12(2)18-14-10-17(21-11-15(14)24-25-18)22-16-4-7-20-19(23-16)26-8-5-13(27-3)6-9-26/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,24,25)(H,20,21,22,23)
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18n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032627
PNG
(CHEMBL3354189)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(ccc3cn2)C2CCCC2)n1
Show InChI InChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
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20n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032623
PNG
(CHEMBL3354183)
Show SMILES C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
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22n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032620
PNG
(CHEMBL3354184)
Show SMILES OC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C21H20Cl2N6O2/c22-15-2-1-3-16(23)19(15)20(31)26-13-4-8-24-18(12-13)27-17-5-9-25-21(28-17)29-10-6-14(30)7-11-29/h1-5,8-9,12,14,30H,6-7,10-11H2,(H2,24,25,26,27,28,31)
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28n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50117522
PNG
((5S,6R,9S)-5-(4-Fluoro-phenyl)-9-(2-trifluoromethy...)
Show SMILES Fc1ccc(cc1)[C@@H]1NCCOC11CC[C@H](CO1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H21F4NO2/c22-16-7-5-14(6-8-16)19-20(27-12-11-26-19)10-9-15(13-28-20)17-3-1-2-4-18(17)21(23,24)25/h1-8,15,19,26H,9-13H2/t15-,19+,20?/m1/s1
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28n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound to human Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2515-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00506-1
BindingDB Entry DOI: 10.7270/Q27P8XQ9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032612
PNG
(CHEMBL3352835)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C22H22Cl2N6O2/c1-32-15-7-11-30(12-8-15)22-26-10-6-18(29-22)28-19-13-14(5-9-25-19)27-21(31)20-16(23)3-2-4-17(20)24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,25,26,27,28,29,31)
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32n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032626
PNG
(CHEMBL3354188)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(ccc3cn2)C(C)C)n1
Show InChI InChI=1S/C20H26N6O/c1-14(2)26-11-5-15-13-22-19(12-17(15)26)23-18-4-8-21-20(24-18)25-9-6-16(27-3)7-10-25/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,21,22,23,24)
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33n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50032624
PNG
(CHEMBL3354186)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
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36n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin)


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032630
PNG
(CHEMBL3354191)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(nc(N)c3cn2)C(C)C)n1
Show InChI InChI=1S/C19H26N8O/c1-12(2)27-15-10-17(22-11-14(15)18(20)25-27)23-16-4-7-21-19(24-16)26-8-5-13(28-3)6-9-26/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,20,25)(H,21,22,23,24)
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37n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032628
PNG
(CHEMBL3354190)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(cnc3cn2)C(C)C)n1
Show InChI InChI=1S/C19H25N7O/c1-13(2)26-12-22-15-11-21-18(10-16(15)26)23-17-4-7-20-19(24-17)25-8-5-14(27-3)6-9-25/h4,7,10-14H,5-6,8-9H2,1-3H3,(H,20,21,23,24)
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40n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032631
PNG
(CHEMBL3354192)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3c(n[nH]c3cn2)C(C)C)n1
Show InChI InChI=1S/C19H25N7O/c1-12(2)18-14-10-17(21-11-15(14)24-25-18)22-16-4-7-20-19(23-16)26-8-5-13(27-3)6-9-26/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,24,25)(H,20,21,22,23)
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42n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032611
PNG
(CHEMBL3354185)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3[nH]c(nc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C19H21N9O/c1-29-13-3-6-28(7-4-13)19-20-5-2-16(27-19)26-17-8-14-15(11-21-17)25-18(24-14)12-9-22-23-10-12/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,22,23)(H,24,25)(H,20,21,26,27)
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51n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032626
PNG
(CHEMBL3354188)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(ccc3cn2)C(C)C)n1
Show InChI InChI=1S/C20H26N6O/c1-14(2)26-11-5-15-13-22-19(12-17(15)26)23-18-4-8-21-20(24-18)25-9-6-16(27-3)7-10-25/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,21,22,23,24)
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62n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032624
PNG
(CHEMBL3354186)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
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66n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032620
PNG
(CHEMBL3354184)
Show SMILES OC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C21H20Cl2N6O2/c22-15-2-1-3-16(23)19(15)20(31)26-13-4-8-24-18(12-13)27-17-5-9-25-21(28-17)29-10-6-14(30)7-11-29/h1-5,8-9,12,14,30H,6-7,10-11H2,(H2,24,25,26,27,28,31)
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76n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032611
PNG
(CHEMBL3354185)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3[nH]c(nc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C19H21N9O/c1-29-13-3-6-28(7-4-13)19-20-5-2-16(27-19)26-17-8-14-15(11-21-17)25-18(24-14)12-9-22-23-10-12/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,22,23)(H,24,25)(H,20,21,26,27)
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76n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032632
PNG
(CHEMBL3354195)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(=O)ccc3cn2)n1
Show InChI InChI=1S/C21H26N6O2/c1-14(2)27-17-12-19(23-13-15(17)4-5-20(27)28)24-18-6-9-22-21(25-18)26-10-7-16(29-3)8-11-26/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,22,23,24,25)
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82n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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95n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032623
PNG
(CHEMBL3354183)
Show SMILES C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
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101n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032632
PNG
(CHEMBL3354195)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(=O)ccc3cn2)n1
Show InChI InChI=1S/C21H26N6O2/c1-14(2)27-17-12-19(23-13-15(17)4-5-20(27)28)24-18-6-9-22-21(25-18)26-10-7-16(29-3)8-11-26/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,22,23,24,25)
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102n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50396642
PNG
(CHEMBL2171939)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(CC3)C(C)(C)C(N)=O)n(C)c2n1
Show InChI InChI=1S/C28H38N10O2/c1-5-21-30-19-8-6-7-9-20(19)38(21)27-32-24-23(25(33-27)36-14-16-40-17-15-36)31-22(34(24)4)18-35-10-12-37(13-11-35)28(2,3)26(29)39/h6-9H,5,10-18H2,1-4H3,(H2,29,39)
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110n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.052
BindingDB Entry DOI: 10.7270/Q2ZG6TP9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032624
PNG
(CHEMBL3354186)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
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114n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032634
PNG
(CHEMBL3354193)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(=O)[nH]c3cn2)n1
Show InChI InChI=1S/C19H25N7O2/c1-12(2)26-15-10-17(21-11-14(15)22-19(26)27)23-16-4-7-20-18(24-16)25-8-5-13(28-3)6-9-25/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,22,27)(H,20,21,23,24)
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114n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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123n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032634
PNG
(CHEMBL3354193)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(=O)[nH]c3cn2)n1
Show InChI InChI=1S/C19H25N7O2/c1-12(2)26-15-10-17(21-11-14(15)22-19(26)27)23-16-4-7-20-18(24-16)25-8-5-13(28-3)6-9-25/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,22,27)(H,20,21,23,24)
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156n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
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