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Compile Data Set for Download or QSAR

Found 178 hits Enz. Inhib. hit(s) with all data for entry = 50001971   
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))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
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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n/an/a 2n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 11n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 12n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 13n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon 19 deletion mutant (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 33n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451288
PNG
(CHEMBL4212450)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)16-7-8-19(21(13-16)34-2)28-24-26-14-17(25)23(29-24)35-20-6-4-3-5-18(20)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 100n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50383274
PNG
(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)
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n/an/a 110n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451288
PNG
(CHEMBL4212450)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)16-7-8-19(21(13-16)34-2)28-24-26-14-17(25)23(29-24)35-20-6-4-3-5-18(20)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451307
PNG
(CHEMBL4203110)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H23ClN8O2/c1-30-9-11-31(12-10-30)15-7-8-17(20(13-15)32-2)26-22-25-14-16(23)21(27-22)33-19-6-4-3-5-18(19)28-29-24/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27)
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n/an/a 230n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451309
PNG
(CHEMBL4215496)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)COCc2ccccc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C15H17N3O/c1-17(2)10-11-19-16-15-12-6-3-4-7-13(12)18-9-5-8-14(15)18/h3-9H,10-11H2,1-2H3/b16-15+
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n/an/a 260n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451309
PNG
(CHEMBL4215496)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)COCc2ccccc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C15H17N3O/c1-17(2)10-11-19-16-15-12-6-3-4-7-13(12)18-9-5-8-14(15)18/h3-9H,10-11H2,1-2H3/b16-15+
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n/an/a 390n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 494n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin)


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451307
PNG
(CHEMBL4203110)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H23ClN8O2/c1-30-9-11-31(12-10-30)15-7-8-17(20(13-15)32-2)26-22-25-14-16(23)21(27-22)33-19-6-4-3-5-18(19)28-29-24/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27)
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n/an/a 520n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451291
PNG
(CHEMBL4208712)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29ClN6O4/c1-31-10-12-32(13-11-31)17-7-8-20(22(15-17)35-2)29-25-27-16-18(26)24(30-25)36-21-6-4-3-5-19(21)28-23(34)9-14-33/h3-8,15-16,33H,9-14H2,1-2H3,(H,28,34)(H,27,29,30)
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 730n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451285
PNG
(CHEMBL4214040)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CO)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)17-5-8-20(21(13-17)34-2)28-24-26-14-19(25)23(29-24)35-18-6-3-16(4-7-18)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 860n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451298
PNG
(CHEMBL4211573)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)COCc3ccccc3)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C31H33ClN6O4/c1-37-14-16-38(17-15-37)24-10-13-27(28(18-24)40-2)35-31-33-19-26(32)30(36-31)42-25-11-8-23(9-12-25)34-29(39)21-41-20-22-6-4-3-5-7-22/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,34,39)(H,33,35,36)
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n/an/a 940n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451291
PNG
(CHEMBL4208712)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29ClN6O4/c1-31-10-12-32(13-11-31)17-7-8-20(22(15-17)35-2)29-25-27-16-18(26)24(30-25)36-21-6-4-3-5-19(21)28-23(34)9-14-33/h3-8,15-16,33H,9-14H2,1-2H3,(H,28,34)(H,27,29,30)
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n/an/a 1.01E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451285
PNG
(CHEMBL4214040)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CO)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)17-5-8-20(21(13-17)34-2)28-24-26-14-19(25)23(29-24)35-18-6-3-16(4-7-18)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 1.06E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451292
PNG
(CHEMBL4202413)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)COCc3ccccc3)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C31H33ClN6O4/c1-37-13-15-38(16-14-37)24-11-12-27(28(18-24)40-2)35-31-33-19-26(32)30(36-31)42-25-10-6-9-23(17-25)34-29(39)21-41-20-22-7-4-3-5-8-22/h3-12,17-19H,13-16,20-21H2,1-2H3,(H,34,39)(H,33,35,36)
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n/an/a 1.07E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451299
PNG
(CHEMBL4209119)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C32H35ClN6O4/c1-38-15-17-39(18-16-38)25-10-13-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-11-8-24(9-12-26)35-30(40)14-19-42-22-23-6-4-3-5-7-23/h3-13,20-21H,14-19,22H2,1-2H3,(H,35,40)(H,34,36,37)
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n/an/a 1.09E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451279
PNG
(CHEMBL4207305)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-8-10-31(11-9-30)17-6-7-20(21(13-17)34-2)28-24-26-14-19(25)23(29-24)35-18-5-3-4-16(12-18)27-22(33)15-32/h3-7,12-14,32H,8-11,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 1.12E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451289
PNG
(CHEMBL4216784)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H25ClN6O2/c1-28-9-11-29(12-10-28)15-7-8-18(20(13-15)30-2)26-22-25-14-16(23)21(27-22)31-19-6-4-3-5-17(19)24/h3-8,13-14H,9-12,24H2,1-2H3,(H,25,26,27)
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n/an/a 1.16E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451294
PNG
(CHEMBL4215164)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29ClN6O4/c1-31-9-11-32(12-10-31)18-6-7-21(22(15-18)35-2)29-25-27-16-20(26)24(30-25)36-19-5-3-4-17(14-19)28-23(34)8-13-33/h3-7,14-16,33H,8-13H2,1-2H3,(H,28,34)(H,27,29,30)
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n/an/a 1.18E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451279
PNG
(CHEMBL4207305)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-8-10-31(11-9-30)17-6-7-20(21(13-17)34-2)28-24-26-14-19(25)23(29-24)35-18-5-3-4-16(12-18)27-22(33)15-32/h3-7,12-14,32H,8-11,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 1.23E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451307
PNG
(CHEMBL4203110)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H23ClN8O2/c1-30-9-11-31(12-10-30)15-7-8-17(20(13-15)32-2)26-22-25-14-16(23)21(27-22)33-19-6-4-3-5-18(19)28-29-24/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27)
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n/an/a 1.33E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451309
PNG
(CHEMBL4215496)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)COCc2ccccc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C15H17N3O/c1-17(2)10-11-19-16-15-12-6-3-4-7-13(12)18-9-5-8-14(15)18/h3-9H,10-11H2,1-2H3/b16-15+
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n/an/a 1.37E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451294
PNG
(CHEMBL4215164)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29ClN6O4/c1-31-9-11-32(12-10-31)18-6-7-21(22(15-18)35-2)29-25-27-16-20(26)24(30-25)36-19-5-3-4-17(14-19)28-23(34)8-13-33/h3-7,14-16,33H,8-13H2,1-2H3,(H,28,34)(H,27,29,30)
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n/an/a 1.39E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451293
PNG
(CHEMBL4204937)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCOCc3ccccc3)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C32H35ClN6O4/c1-38-14-16-39(17-15-38)25-11-12-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-10-6-9-24(19-26)35-30(40)13-18-42-22-23-7-4-3-5-8-23/h3-12,19-21H,13-18,22H2,1-2H3,(H,35,40)(H,34,36,37)
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n/an/a 1.41E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451299
PNG
(CHEMBL4209119)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C32H35ClN6O4/c1-38-15-17-39(18-16-38)25-10-13-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-11-8-24(9-12-26)35-30(40)14-19-42-22-23-6-4-3-5-7-23/h3-13,20-21H,14-19,22H2,1-2H3,(H,35,40)(H,34,36,37)
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n/an/a 1.43E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451307
PNG
(CHEMBL4203110)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H23ClN8O2/c1-30-9-11-31(12-10-30)15-7-8-17(20(13-15)32-2)26-22-25-14-16(23)21(27-22)33-19-6-4-3-5-18(19)28-29-24/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27)
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n/an/a 1.45E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451279
PNG
(CHEMBL4207305)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-8-10-31(11-9-30)17-6-7-20(21(13-17)34-2)28-24-26-14-19(25)23(29-24)35-18-5-3-4-16(12-18)27-22(33)15-32/h3-7,12-14,32H,8-11,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 1.48E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451279
PNG
(CHEMBL4207305)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-8-10-31(11-9-30)17-6-7-20(21(13-17)34-2)28-24-26-14-19(25)23(29-24)35-18-5-3-4-16(12-18)27-22(33)15-32/h3-7,12-14,32H,8-11,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 1.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451299
PNG
(CHEMBL4209119)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C32H35ClN6O4/c1-38-15-17-39(18-16-38)25-10-13-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-11-8-24(9-12-26)35-30(40)14-19-42-22-23-6-4-3-5-7-23/h3-13,20-21H,14-19,22H2,1-2H3,(H,35,40)(H,34,36,37)
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n/an/a 1.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451294
PNG
(CHEMBL4215164)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29ClN6O4/c1-31-9-11-32(12-10-31)18-6-7-21(22(15-18)35-2)29-25-27-16-20(26)24(30-25)36-19-5-3-4-17(14-19)28-23(34)8-13-33/h3-7,14-16,33H,8-13H2,1-2H3,(H,28,34)(H,27,29,30)
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n/an/a 1.59E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451299
PNG
(CHEMBL4209119)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C32H35ClN6O4/c1-38-15-17-39(18-16-38)25-10-13-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-11-8-24(9-12-26)35-30(40)14-19-42-22-23-6-4-3-5-7-23/h3-13,20-21H,14-19,22H2,1-2H3,(H,35,40)(H,34,36,37)
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n/an/a 1.67E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451289
PNG
(CHEMBL4216784)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H25ClN6O2/c1-28-9-11-29(12-10-28)15-7-8-18(20(13-15)30-2)26-22-25-14-16(23)21(27-22)31-19-6-4-3-5-17(19)24/h3-8,13-14H,9-12,24H2,1-2H3,(H,25,26,27)
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n/an/a 1.80E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451287
PNG
(CHEMBL4204596)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2N=C=S)n1)N1CCN(C)CC1
Show InChI InChI=1S/C23H23ClN6O2S/c1-29-9-11-30(12-10-29)16-7-8-19(21(13-16)31-2)27-23-25-14-17(24)22(28-23)32-20-6-4-3-5-18(20)26-15-33/h3-8,13-14H,9-12H2,1-2H3,(H,25,27,28)
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n/an/a 1.82E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451300
PNG
(CHEMBL4210744)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(N)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H25ClN6O2/c1-28-8-10-29(11-9-28)16-6-7-19(20(13-16)30-2)26-22-25-14-18(23)21(27-22)31-17-5-3-4-15(24)12-17/h3-7,12-14H,8-11,24H2,1-2H3,(H,25,26,27)
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n/an/a 1.90E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451300
PNG
(CHEMBL4210744)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(N)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C22H25ClN6O2/c1-28-8-10-29(11-9-28)16-6-7-19(20(13-16)30-2)26-22-25-14-18(23)21(27-22)31-17-5-3-4-15(24)12-17/h3-7,12-14H,8-11,24H2,1-2H3,(H,25,26,27)
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n/an/a 1.96E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451310
PNG
(CHEMBL4218320)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCOCc2ccccc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C20H19N3O/c1-2-7-16(8-3-1)15-21-12-14-24-22-20-17-9-4-5-10-18(17)23-13-6-11-19(20)23/h1-11,13,21H,12,14-15H2/b22-20+
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Article
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n/an/a 1.98E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451288
PNG
(CHEMBL4212450)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)16-7-8-19(21(13-16)34-2)28-24-26-14-17(25)23(29-24)35-20-6-4-3-5-18(20)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 2.01E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451288
PNG
(CHEMBL4212450)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)16-7-8-19(21(13-16)34-2)28-24-26-14-17(25)23(29-24)35-20-6-4-3-5-18(20)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 2.07E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451294
PNG
(CHEMBL4215164)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCO)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H29ClN6O4/c1-31-9-11-32(12-10-31)18-6-7-21(22(15-18)35-2)29-25-27-16-20(26)24(30-25)36-19-5-3-4-17(14-19)28-23(34)8-13-33/h3-7,14-16,33H,8-13H2,1-2H3,(H,28,34)(H,27,29,30)
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n/an/a 2.07E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451296
PNG
(CHEMBL4203804)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(C)=O)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O3/c1-16(32)27-17-4-7-19(8-5-17)34-23-20(25)15-26-24(29-23)28-21-9-6-18(14-22(21)33-3)31-12-10-30(2)11-13-31/h4-9,14-15H,10-13H2,1-3H3,(H,27,32)(H,26,28,29)
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n/an/a 2.08E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50451293
PNG
(CHEMBL4204937)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCOCc3ccccc3)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C32H35ClN6O4/c1-38-14-16-39(17-15-38)25-11-12-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-10-6-9-24(19-26)35-30(40)13-18-42-22-23-7-4-3-5-8-23/h3-12,19-21H,13-18,22H2,1-2H3,(H,35,40)(H,34,36,37)
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n/an/a 2.08E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Mus musculus)
BDBM50451298
PNG
(CHEMBL4211573)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)COCc3ccccc3)cc2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C31H33ClN6O4/c1-37-14-16-38(17-15-37)24-10-13-27(28(18-24)40-2)35-31-33-19-26(32)30(36-31)42-25-11-8-23(9-12-25)34-29(39)21-41-20-22-6-4-3-5-7-22/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,34,39)(H,33,35,36)
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n/an/a 2.11E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay


Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
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