Found 12 hits Enz. Inhib. hit(s) with Target = 'Breakpoint cluster region protein/Tyrosine-protein kinase ABL1' and Ligand = 'BDBM13216' 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)) | 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
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Similars
| PDB Article PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
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Similars
| PDB Article PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description Inhibition of Bcr-Abl kinase |
J Med Chem 47: 6658-61 (2004)
Article DOI: 10.1021/jm049486a BindingDB Entry DOI: 10.7270/Q2ZG6RRC |
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
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114442 BindingDB Entry DOI: 10.7270/Q2Z89HCM |
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
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| 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)) | 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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
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| PDB Article PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
First Affiliated Hospital of Xi'an Jiaotong University
Curated by ChEMBL
| Assay Description Inhibition constant against Adenosine A2a receptor |
Eur J Med Chem 104: 139-47 (2015)
Article DOI: 10.1016/j.ejmech.2015.09.034 BindingDB Entry DOI: 10.7270/Q23B61Z7 |
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
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Similars
| PDB Article PubMed
| n/a | n/a | >15 | n/a | n/a | n/a | n/a | n/a | n/a |
Tianjin international Joint Academy of BioMedicine
Curated by ChEMBL
| Assay Description Inhibition of human BCR/ABL V299L mutant |
Bioorg Med Chem Lett 28: 700-706 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.011 BindingDB Entry DOI: 10.7270/Q2222XBB |
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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
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Similars
| PDB Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Rallis India Limited
Curated by ChEMBL
| Assay Description Inhibition of BRC/ABL1 (unknown origin) after 40 mins by ADP-Glo assay |
Eur J Med Chem 119: 70-82 (2016)
Article DOI: 10.1016/j.ejmech.2016.04.056 BindingDB Entry DOI: 10.7270/Q2445PDS |
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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
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| PDB Article PubMed
| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
First Affiliated Hospital of Xi'an Jiaotong University
Curated by ChEMBL
| Assay Description Inhibition constant against Adenosine A2a receptor |
Eur J Med Chem 104: 139-47 (2015)
Article DOI: 10.1016/j.ejmech.2015.09.034 BindingDB Entry DOI: 10.7270/Q23B61Z7 |
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
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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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
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| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112904 BindingDB Entry DOI: 10.7270/Q2XP791Q |
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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | n/a | 0.0400 | 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) |
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
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
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| PDB Article PubMed
| n/a | n/a | n/a | n/a | >1.00E+3 | 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) |