BDBM50062380 CHEMBL3397286

SMILES: COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1

InChI Key: InChIKey=RYPUXQUIINZHBC-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 50062380   

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
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50062380 (CHEMBL3397286) Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay				Eur J Med Chem 90: 195-208 (2015) Article DOI: 10.1016/j.ejmech.2014.11.023 BindingDB Entry DOI: 10.7270/Q2M61MX6
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50062380 (CHEMBL3397286) Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Korea University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay				Eur J Med Chem 90: 195-208 (2015) Article DOI: 10.1016/j.ejmech.2014.11.023 BindingDB Entry DOI: 10.7270/Q2M61MX6
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50062380 (CHEMBL3397286) Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Korea University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay				Eur J Med Chem 90: 195-208 (2015) Article DOI: 10.1016/j.ejmech.2014.11.023 BindingDB Entry DOI: 10.7270/Q2M61MX6
					More data for this Ligand-Target Pair