BDBM50172492 CHEMBL3808884

SMILES: COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1

InChI Key: InChIKey=PGQWALGGBUYLQF-UHFFFAOYSA-N

Data: 15 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50172492   

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 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) BindingDB Entry DOI: 10.7270/Q2QF8VTR
					More data for this Ligand-Target Pair
Bcr-Abl (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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	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) 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	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) 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	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) 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	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) 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	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) 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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	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) 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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	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) 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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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	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) BindingDB Entry DOI: 10.7270/Q2QF8VTR
					More data for this Ligand-Target Pair
Bcr-Abl (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	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) 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	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) BindingDB Entry DOI: 10.7270/Q2QF8VTR
					More data for this Ligand-Target Pair