SEQ2FUN

BioLiP

PDB CCD ID: 5OQ
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O2
InChI: InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)
InChIKey: SEROCBXXHACDIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC
Name:~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
ChEMBL: CHEMBL3809446
ZINC: ZINC000207610643
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).