SEQ2FUN

BioLiP

PDB CCD ID: O54
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N4 O
InChI: InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)
InChIKey: ITGDBTWKMCUOIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C
Name:1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
ChEMBL: CHEMBL4086418
ZINC: ZINC000164909157
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).