SEQ2FUN

BioLiP

PDB CCD ID: 5OE
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N8 O
InChI: InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)
InChIKey: WURIOZMXFUGBMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5
Name:~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
ChEMBL: CHEMBL3809656
ZINC: ZINC000207610905
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).