BDBM50048842 CHEMBL3310330

SMILES: COc1cc(C)cc(c1)-c1c(cnn1C)-c1cc(NCCCCO)nc(n1)-c1cccnc1

InChI Key: InChIKey=KAYHHJAEFVZVEO-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50048842   

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))	BDBM50048842 (CHEMBL3310330) Show SMILES COc1cc(C)cc(c1)-c1c(cnn1C)-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C25H28N6O2/c1-17-11-19(13-20(12-17)33-3)24-21(16-28-31(24)2)22-14-23(27-9-4-5-10-32)30-25(29-22)18-7-6-8-26-15-18/h6-8,11-16,32H,4-5,9-10H2,1-3H3,(H,27,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Yonsei University Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin) assessed as remaining activity				Bioorg Med Chem 22: 3871-8 (2014) Article DOI: 10.1016/j.bmc.2014.06.020 BindingDB Entry DOI: 10.7270/Q2765H0Z
					More data for this Ligand-Target Pair