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Compile Data Set for Download or QSAR

Found 13 hits of kd data for polymerid = 60   
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
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM313222
PNG
(N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-(tri...)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H28F3N7O/c1-3-23(37)31-19-6-5-7-20(16-19)32-24-22(26(27,28)29)17-30-25(34-24)33-18-8-10-21(11-9-18)36-14-12-35(4-2)13-15-36/h3,5-11,16-17H,1,4,12-15H2,2H3,(H,31,37)(H2,30,32,33,34)
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n/an/an/a 0.0370n/an/an/an/an/a



Jiangsu Medolution Ltd

US Patent


Assay Description
Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 ph...


US Patent US10167264 (2019)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q2CZ397P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM313223
PNG
(N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-methoxy-anil...)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C27H30F3N7O2/c1-4-24(38)32-18-7-6-8-19(15-18)33-25-21(27(28,29)30)17-31-26(35-25)34-22-10-9-20(16-23(22)39-3)37-13-11-36(5-2)12-14-37/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,32,38)(H2,31,33,34,35)
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n/an/an/a 0.280n/an/an/an/an/a



Jiangsu Medolution Ltd

US Patent


Assay Description
Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 ph...


US Patent US10167264 (2019)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q2CZ397P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM313221
PNG
(N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(tr...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H26F3N7O2/c1-3-23(38)31-19-5-4-6-20(15-19)32-24-22(26(27,28)29)16-30-25(34-24)33-18-7-9-21(10-8-18)36-13-11-35(12-14-36)17(2)37/h3-10,15-16H,1,11-14H2,2H3,(H,31,38)(H2,30,32,33,34)
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n/an/an/a 0.540n/an/an/an/an/a



Jiangsu Medolution Ltd

US Patent


Assay Description
Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 ph...


US Patent US10167264 (2019)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q2CZ397P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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n/an/an/a 1.40n/an/an/an/an/a



Jiangsu Medolution Ltd

US Patent


Assay Description
Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 ph...


US Patent US10167264 (2019)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q2CZ397P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM76973
PNG
(US9694011, Example 2 (Compound 18))
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1/C25H23ClN6O2/c1-2-21(33)31-12-6-7-17(14-31)32-25-22(24(27)28-15-29-25)23(30-32)16-10-11-20(19(26)13-16)34-18-8-4-3-5-9-18/h2-5,8-11,13,15,17H,1,6-7,12,14H2,(H2,27,28,29)/t17-/s2
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n/an/an/a 9.30n/an/an/an/a32



Jiangsu Medolution Ltd

US Patent


Assay Description
Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 ph...


US Patent US9694011 (2017)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q20K26Q4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM76963
PNG
(US9694011, Example 1 (Compound 17))
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccc(F)cc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1/C25H23FN6O2/c1-2-21(33)31-13-3-4-18(14-31)32-25-22(24(27)28-15-29-25)23(30-32)16-5-9-19(10-6-16)34-20-11-7-17(26)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,27,28,29)/t18-/s2
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n/an/an/a 270n/an/an/an/a32



Jiangsu Medolution Ltd

US Patent


Assay Description
Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 ph...


US Patent US9694011 (2017)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q20K26Q4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373708
PNG
(US10246444, Example 85)
Show SMILES OC[C@H](O)COc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C[C@@H]1CCSS1
Show InChI InChI=1/C31H28ClFN4O5S2/c32-25-9-21(4-5-28(25)41-16-18-2-1-3-20(33)8-18)36-31-19(13-34)14-35-26-12-29(42-17-22(39)15-38)27(11-24(26)31)37-30(40)10-23-6-7-43-44-23/h1-5,8-9,11-12,14,22-23,38-39H,6-7,10,15-17H2,(H,35,36)(H,37,40)/t22-,23-/s2
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n/an/an/a>1.00E+4n/an/an/an/an/a



SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373705
PNG
(US10246444, Example 82)
Show SMILES OC[C@@H](O)COc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1/C31H28ClFN4O5S2/c32-25-9-21(4-5-28(25)41-16-18-2-1-3-20(33)8-18)36-31-19(13-34)14-35-26-12-29(42-17-22(39)15-38)27(11-24(26)31)37-30(40)10-23-6-7-43-44-23/h1-5,8-9,11-12,14,22-23,38-39H,6-7,10,15-17H2,(H,35,36)(H,37,40)/t22-,23?/s2
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n/an/an/a>1.00E+4n/an/an/an/an/a



SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373704
PNG
(US10246444, Example 81)
Show SMILES OC[C@@H](O)COc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C[C@H]1CCSS1
Show InChI InChI=1/C31H28ClFN4O5S2/c32-25-9-21(4-5-28(25)41-16-18-2-1-3-20(33)8-18)36-31-19(13-34)14-35-26-12-29(42-17-22(39)15-38)27(11-24(26)31)37-30(40)10-23-6-7-43-44-23/h1-5,8-9,11-12,14,22-23,38-39H,6-7,10,15-17H2,(H,35,36)(H,37,40)/t22-,23-/s2
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n/an/an/a>1.00E+4n/an/an/an/an/a



SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373700
PNG
(US10246444, Example 36)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
Show InChI InChI=1S/C29H24ClFN4O3S2/c1-2-37-27-11-24-22(10-25(27)35-29(36)19-15-39-40-16-19)28(18(12-32)13-33-24)34-21-6-7-26(23(30)9-21)38-14-17-4-3-5-20(31)8-17/h3-11,13,19H,2,14-16H2,1H3,(H,33,34)(H,35,36)
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SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373709
PNG
(US10246444, Example 86)
Show SMILES OC[C@H](O)COc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C[C@H]1CCSS1
Show InChI InChI=1/C31H28ClFN4O5S2/c32-25-9-21(4-5-28(25)41-16-18-2-1-3-20(33)8-18)36-31-19(13-34)14-35-26-12-29(42-17-22(39)15-38)27(11-24(26)31)37-30(40)10-23-6-7-43-44-23/h1-5,8-9,11-12,14,22-23,38-39H,6-7,10,15-17H2,(H,35,36)(H,37,40)/t22-,23+/s2
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SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM373698
PNG
(US10246444, Example 34)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O
Show InChI InChI=1S/C33H30ClFN4O5S2/c1-4-43-31-13-28-26(12-29(31)39-33(42)23(17-45-19(2)40)18-46-20(3)41)32(22(14-36)15-37-28)38-25-8-9-30(27(34)11-25)44-16-21-6-5-7-24(35)10-21/h5-13,15,23H,4,16-18H2,1-3H3,(H,37,38)(H,39,42)
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SABILA BIOSCIENCES LLC

US Patent


Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...


US Patent US10246444 (2019)

More data for this
Ligand-Target Pair