Compile Data Set for Download or QSAR
Found 16 Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor [1-745,751-1210]'
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504403(US11040984, Compound 3)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)OC1=O
Show InChI InChI=1S/C23H23ClFN5O3/c1-29-8-6-23(7-9-29)12-30(22(31)33-23)18-10-14-17(11-19(18)32-2)26-13-27-21(14)28-16-5-3-4-15(24)20(16)25/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,27,28)
Affinity DataIC50: 0.0200nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504412(US11040984, Compound 18)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1C[C@H](CN(C)C)OC1=O
Show InChI InChI=1S/C21H21ClFN5O3/c1-27(2)9-12-10-28(21(29)31-12)17-7-13-16(8-18(17)30-3)24-11-25-20(13)26-15-6-4-5-14(22)19(15)23/h4-8,11-12H,9-10H2,1-3H3,(H,24,25,26)/t12-/m0/s1
Affinity DataIC50: 0.0500nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504415(US11040984, Compound 30)
Show SMILES CCCN1CC2(C1)CN(C(=O)O2)c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C23H23ClFN5O3/c1-3-7-29-10-23(11-29)12-30(22(31)33-23)18-8-14-17(9-19(18)32-2)26-13-27-21(14)28-16-6-4-5-15(24)20(16)25/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,26,27,28)
Affinity DataIC50: 0.0520nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504411(US11040984, Compound 13)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O
Show InChI InChI=1S/C21H19ClFN5O3/c1-27-8-21(9-27)10-28(20(29)31-21)16-6-12-15(7-17(16)30-2)24-11-25-19(12)26-14-5-3-4-13(22)18(14)23/h3-7,11H,8-10H2,1-2H3,(H,24,25,26)
Affinity DataIC50: 0.0520nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504414(US11040984, Compound 25)
Show SMILES CCN1CC2(C1)CN(C(=O)O2)c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C22H21ClFN5O3/c1-3-28-9-22(10-28)11-29(21(30)32-22)17-7-13-16(8-18(17)31-2)25-12-26-20(13)27-15-6-4-5-14(23)19(15)24/h4-8,12H,3,9-11H2,1-2H3,(H,25,26,27)
Affinity DataIC50: 0.0690nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504408(US11040984, Compound 6)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)OC1=O
Show InChI InChI=1S/C23H22Cl2FN5O3/c1-30-7-5-23(6-8-30)11-31(22(32)34-23)17-9-13-16(10-18(17)33-2)27-12-28-21(13)29-15-4-3-14(24)19(25)20(15)26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,27,28,29)
Affinity DataIC50: 0.0700nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504410(US11040984, Compound 12)
Show SMILES CN1CCC2(CN(C(=O)O2)c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)CC1
Show InChI InChI=1S/C22H21ClFN5O2/c1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,27)
Affinity DataIC50: 0.0850nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504413(US11040984, Compound 23)
Show SMILES COC[C@@H]1CN(C(=O)O1)c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Show InChI InChI=1S/C20H18ClFN4O4/c1-28-9-11-8-26(20(27)30-11)16-6-12-15(7-17(16)29-2)23-10-24-19(12)25-14-5-3-4-13(21)18(14)22/h3-7,10-11H,8-9H2,1-2H3,(H,23,24,25)/t11-/m0/s1
Affinity DataIC50: 0.170nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504416(US11040984, Compound 33)
Show SMILES CC(C)N1CC2(C1)CN(C(=O)O2)c1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1
Show InChI InChI=1S/C22H21ClFN5O2/c1-13(2)28-9-22(10-28)11-29(21(30)31-22)14-6-7-17-15(8-14)20(26-12-25-17)27-18-5-3-4-16(23)19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,25,26,27)
Affinity DataIC50: 0.290nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM391743(N-(3-((2-((2-methoxy-4-(4-morpholinopiperidin-1-yl...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34F3N7O3/c1-3-27(41)35-20-5-4-6-21(17-20)36-28-24(30(31,32)33)19-34-29(38-28)37-25-8-7-23(18-26(25)42-2)39-11-9-22(10-12-39)40-13-15-43-16-14-40/h3-8,17-19,22H,1,9-16H2,2H3,(H,35,41)(H2,34,36,37,38)
Affinity DataIC50: 5.5nMAssay Description:Test compounds: a part of compounds of the invention, the chemical names and preparation methods of which can be found in their preparation examples....More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504402(US11040984, Compound 2)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N1CC2(CCN(C)CC2)OC1=O
Show InChI InChI=1S/C23H23ClFN5O3/c1-29-7-5-23(6-8-29)12-30(22(31)33-23)19-10-15-18(11-20(19)32-2)26-13-27-21(15)28-14-3-4-17(25)16(24)9-14/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,26,27,28)
Affinity DataIC50: 16.5nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM391742(N-(3-((2-((2-methoxy-4-(1-(methylsulfonyl)piperidi...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)C1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C27H29F3N6O4S/c1-4-24(37)32-19-6-5-7-20(15-19)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-18(14-23(22)40-2)17-10-12-36(13-11-17)41(3,38)39/h4-9,14-17H,1,10-13H2,2-3H3,(H,32,37)(H2,31,33,34,35)
Affinity DataIC50: 36nMAssay Description:Test compounds: a part of compounds of the invention, the chemical names and preparation methods of which can be found in their preparation examples....More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM504405(US11040984, Compound 4)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3OC)c2cc1N1CC2(CCN(C)CC2)OC1=O
Show InChI InChI=1S/C24H26ClN5O4/c1-29-9-7-24(8-10-29)13-30(23(31)34-24)19-11-15-18(12-20(19)32-2)26-14-27-22(15)28-17-6-4-5-16(25)21(17)33-3/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,26,27,28)
Affinity DataIC50: 55.4nMAssay Description:Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzy...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM313221(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)
Affinity DataKd:  26nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM50383274(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
Affinity DataKd:  12nMAssay 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...More data for this Ligand-Target Pair
TargetEpidermal growth factor receptor [1-745,751-1210](Homo sapiens (Human))
MEDSHINE DISCOVERY INC.

US Patent
LigandPNGBDBM313222(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)
Affinity DataKd:  4nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid