Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50046407   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50322535 (3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50322535 (3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM13216 (BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...) Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110429 (CHEMBL3605774) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CC3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H23F3N6O/c1-17-3-5-21(9-20(17)6-4-19-13-32-27(33-14-19)36-23-7-8-23)26(38)35-24-10-22(28(29,30)31)11-25(12-24)37-15-18(2)34-16-37/h3,5,9-16,23H,7-8H2,1-2H3,(H,35,38)(H,32,33,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110426 (CHEMBL3605771) Show SMILES CNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 Show InChI InChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110425 (CHEMBL3605770) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(N)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110425 (CHEMBL3605770) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(N)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C25H19F3N6O/c1-15-3-5-19(7-18(15)6-4-17-11-30-24(29)31-12-17)23(35)33-21-8-20(25(26,27)28)9-22(10-21)34-13-16(2)32-14-34/h3,5,7-14H,1-2H3,(H,33,35)(H2,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110429 (CHEMBL3605774) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CC3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H23F3N6O/c1-17-3-5-21(9-20(17)6-4-19-13-32-27(33-14-19)36-23-7-8-23)26(38)35-24-10-22(28(29,30)31)11-25(12-24)37-15-18(2)34-16-37/h3,5,9-16,23H,7-8H2,1-2H3,(H,35,38)(H,32,33,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110426 (CHEMBL3605771) Show SMILES CNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 Show InChI InChI=1S/C26H21F3N6O/c1-16-4-6-20(8-19(16)7-5-18-12-31-25(30-3)32-13-18)24(36)34-22-9-21(26(27,28)29)10-23(11-22)35-14-17(2)33-15-35/h4,6,8-15H,1-3H3,(H,34,36)(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50237710 (4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110430 (CHEMBL3605775) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NCCO)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110430 (CHEMBL3605775) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NCCO)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110427 (CHEMBL3605772) Show SMILES CCNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 Show InChI InChI=1S/C27H23F3N6O/c1-4-31-26-32-13-19(14-33-26)6-8-20-9-21(7-5-17(20)2)25(37)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(3)34-16-36/h5,7,9-16H,4H2,1-3H3,(H,35,37)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110432 (CHEMBL3605777) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC(C)(C)C)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H27F3N6O/c1-18-6-8-22(10-21(18)9-7-20-14-33-27(34-15-20)37-28(3,4)5)26(39)36-24-11-23(29(30,31)32)12-25(13-24)38-16-19(2)35-17-38/h6,8,10-17H,1-5H3,(H,36,39)(H,33,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110432 (CHEMBL3605777) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC(C)(C)C)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H27F3N6O/c1-18-6-8-22(10-21(18)9-7-20-14-33-27(34-15-20)37-28(3,4)5)26(39)36-24-11-23(29(30,31)32)12-25(13-24)38-16-19(2)35-17-38/h6,8,10-17H,1-5H3,(H,36,39)(H,33,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110427 (CHEMBL3605772) Show SMILES CCNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 Show InChI InChI=1S/C27H23F3N6O/c1-4-31-26-32-13-19(14-33-26)6-8-20-9-21(7-5-17(20)2)25(37)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(3)34-16-36/h5,7,9-16H,4H2,1-3H3,(H,35,37)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110431 (CHEMBL3605776) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CCCCC3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C31H29F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h8,10,12-19,26H,3-7H2,1-2H3,(H,38,41)(H,35,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110428 (CHEMBL3605773) Show SMILES CC(C)Nc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 Show InChI InChI=1S/C28H25F3N6O/c1-17(2)35-27-32-13-20(14-33-27)6-8-21-9-22(7-5-18(21)3)26(38)36-24-10-23(28(29,30)31)11-25(12-24)37-15-19(4)34-16-37/h5,7,9-17H,1-4H3,(H,36,38)(H,32,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110433 (CHEMBL3605778) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(Nc3ccccc3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C31H23F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h3-8,10,12-19H,1-2H3,(H,38,41)(H,35,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	161	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110428 (CHEMBL3605773) Show SMILES CC(C)Nc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 Show InChI InChI=1S/C28H25F3N6O/c1-17(2)35-27-32-13-20(14-33-27)6-8-21-9-22(7-5-18(21)3)26(38)36-24-10-23(28(29,30)31)11-25(12-24)37-15-19(4)34-16-37/h5,7,9-17H,1-4H3,(H,36,38)(H,32,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	187	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110433 (CHEMBL3605778) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(Nc3ccccc3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C31H23F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h3-8,10,12-19H,1-2H3,(H,38,41)(H,35,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	238	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110436 (CHEMBL3605781) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(nc2)N2CCOCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O2/c1-19-3-5-23(11-22(19)6-4-21-15-33-28(34-16-21)37-7-9-40-10-8-37)27(39)36-25-12-24(29(30,31)32)13-26(14-25)38-17-20(2)35-18-38/h3,5,11-18H,7-10H2,1-2H3,(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM13530 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	399	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110431 (CHEMBL3605776) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(NC3CCCCC3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C31H29F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h8,10,12-19,26H,3-7H2,1-2H3,(H,38,41)(H,35,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	458	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110434 (CHEMBL3605779) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(nc2)N2CCCCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C30H27F3N6O/c1-20-6-8-24(12-23(20)9-7-22-16-34-29(35-17-22)38-10-4-3-5-11-38)28(40)37-26-13-25(30(31,32)33)14-27(15-26)39-18-21(2)36-19-39/h6,8,12-19H,3-5,10-11H2,1-2H3,(H,37,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	904	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110435 (CHEMBL3605780) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(nc2)N2CCCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O/c1-19-5-7-23(11-22(19)8-6-21-15-33-28(34-16-21)37-9-3-4-10-37)27(39)36-25-12-24(29(30,31)32)13-26(14-25)38-17-20(2)35-18-38/h5,7,11-18H,3-4,9-10H2,1-2H3,(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110434 (CHEMBL3605779) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(nc2)N2CCCCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C30H27F3N6O/c1-20-6-8-24(12-23(20)9-7-22-16-34-29(35-17-22)38-10-4-3-5-11-38)28(40)37-26-13-25(30(31,32)33)14-27(15-26)39-18-21(2)36-19-39/h6,8,12-19H,3-5,10-11H2,1-2H3,(H,37,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50237710 (4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM13216 (BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...) Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110436 (CHEMBL3605781) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(nc2)N2CCOCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O2/c1-19-3-5-23(11-22(19)6-4-21-15-33-28(34-16-21)37-7-9-40-10-8-37)27(39)36-25-12-24(29(30,31)32)13-26(14-25)38-17-20(2)35-18-38/h3,5,11-18H,7-10H2,1-2H3,(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM13530 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50110435 (CHEMBL3605780) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cnc(nc2)N2CCCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O/c1-19-5-7-23(11-22(19)8-6-21-15-33-28(34-16-21)37-9-3-4-10-37)27(39)36-25-12-24(29(30,31)32)13-26(14-25)38-17-20(2)35-18-38/h5,7,11-18H,3-4,9-10H2,1-2H3,(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Institutes of Biomedicine and Health Curated by ChEMBL					Assay Description Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay				Bioorg Med Chem Lett 25: 3458-63 (2015) Article DOI: 10.1016/j.bmcl.2015.07.006 BindingDB Entry DOI: 10.7270/Q2FN180W
					More data for this Ligand-Target Pair