BDBM50062367 CHEMBL3397288

SMILES: COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1

InChI Key: InChIKey=BALKWUGDCFDXGL-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 = 50062367   

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))	BDBM50062367 (CHEMBL3397288) Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.84E+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))	BDBM50062367 (CHEMBL3397288) Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.22E+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))	BDBM50062367 (CHEMBL3397288) Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	88	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