Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50047518   

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
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant wild type ABL expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged human recombinant BRAF V600E mutant expressed in baculovirus using Fluorescein-MAP2K1 as substrate				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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of GST-tagged human recombinant EGFR (668 to1210 residues) expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase HCK (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length human recombinant HCK expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase Lyn (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length human recombinant LYNA expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of full length His-tagged human recombinant cSRC expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase Yes (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length human recombinant YES expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant ABL G250E mutant expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Platelet-derived growth factor receptor alpha (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged human recombinant PDGFRalpha expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant ABL Y253F mutant expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase FRK (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length human recombinant FRK expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant LCK expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant ABL E255K mutant expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of GST-tagged human recombinant EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus using Fluorescein-Poly GT as substrate				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
Tyrosine-protein kinase Fyn (Homo sapiens (Human))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	131	n/a	n/a	n/a	n/a	n/a	n/a
OriBase Pharma Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant FYN expressed in baculovirus using Fluorescein-Poly GT as substrate				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
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	n/a	n/a	34	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))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.80	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
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	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)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	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	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
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	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 (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	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)
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	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))	BDBM50172492 (CHEMBL3808884) Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1 Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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
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	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)