SEQ2FUN

BioLiP

PDB CCD ID: 7E7
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N6 O
InChI: InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKey: PABNTFSOLMJZLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nnc2n1nc(cc2)c3cnn(c3Oc4ccccc4)C
CACTVS 3.385Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3
Name:3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
ChEMBL: CHEMBL4074924
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).