SEQ2FUN

BioLiP

PDB CCD ID: KR8
Number of entries in BioLiP: 4
Chemical formula: C17 H14 N6
InChI: InChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3
InChIKey: XYEFJKRTJUALOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
OpenEye OEToolkits 2.0.7CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4
Name:~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
ChEMBL: CHEMBL360866
ZINC: ZINC000013582565
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).