Found 14 hits Enzyme Inhibition Constant Data Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
Reactome pathway KEGG
UniProtKB/SwissProt
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay |
J Med Chem 56: 879-94 (2013)
Article DOI: 10.1021/jm301581y BindingDB Entry DOI: 10.7270/Q2V40WH7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
ARIAD Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Inhibition of ABL autophosphorylation |
J Med Chem 53: 4701-19 (2010)
Article DOI: 10.1021/jm100395q BindingDB Entry DOI: 10.7270/Q27P8ZKX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
The First Affiliated Hospital of Zhengzhou University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human ABL using peptide substrate EAIYAAPFAKKK in presence of [33-P]ATP by kinase hotspot assay |
Eur J Med Chem 126: 476-490 (2017)
Article DOI: 10.1016/j.ejmech.2016.11.052 BindingDB Entry DOI: 10.7270/Q2445PQT |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 0.580 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Institute of Science and Technology (KAIST)
Curated by ChEMBL
| Assay Description Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase... |
J Med Chem 56: 3531-45 (2013)
Article DOI: 10.1021/jm301891t BindingDB Entry DOI: 10.7270/Q2BG2RW2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| 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
(283/286 = 99%)† (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
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| 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) |
Tyrosine-protein kinase ABL1 [T315I]
(284/286 > 99%)† (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
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| PDB US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
NANJING SANHOME PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8... |
US Patent US9255107 (2016)
BindingDB Entry DOI: 10.7270/Q22806F9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Technical University of Dortmund
Curated by ChEMBL
| Assay Description Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr... |
J Med Chem 56: 5757-72 (2014)
Article DOI: 10.1021/jm4004076 BindingDB Entry DOI: 10.7270/Q2W37XPH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 7.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of recombinant ABL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA |
Eur J Med Chem 126: 122-132 (2017)
Article DOI: 10.1016/j.ejmech.2016.10.003 BindingDB Entry DOI: 10.7270/Q2FX7CQK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 8.60 | n/a | n/a | n/a | n/a | n/a | n/a |
ARIAD Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Inhibition of wild type human ABL after 1 hr by TR-FRET assay |
J Med Chem 53: 4701-19 (2010)
Article DOI: 10.1021/jm100395q BindingDB Entry DOI: 10.7270/Q27P8ZKX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 8.60 | n/a | n/a | n/a | n/a | n/a | n/a |
ARIAD Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay |
Bioorg Med Chem Lett 21: 3743-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.060 BindingDB Entry DOI: 10.7270/Q21G0MM8 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| PDB Article PubMed
| n/a | n/a | n/a | n/a | 0.300 | n/a | n/a | n/a | n/a |
OriBase Pharma
Curated by ChEMBL
| Assay Description Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay |
J Med Chem 59: 3886-905 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00087 BindingDB Entry DOI: 10.7270/Q2QF8VTR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1
(283/286 = 99%)† (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
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| PDB Article PubMed
| n/a | n/a | n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a |
OriBase Pharma
Curated by ChEMBL
| Assay Description Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay |
J Med Chem 59: 3886-905 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00087 BindingDB Entry DOI: 10.7270/Q2QF8VTR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL1 [229-512]
(282/284 > 99%)† (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
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| PDB Article PubMed
| n/a | n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
| Assay Description Inhibitor selectivity profiles were obtained through Luceome Biotechnologies (Tuscon, AZ). Each inhibitor was screened at 0.5 μM against a panel... |
ACS Chem Biol 11: 1296-304 (2016)
Article DOI: 10.1021/acschembio.5b01018 BindingDB Entry DOI: 10.7270/Q2MW2FXD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |