SEQ2FUN

BioLiP

PDB CCD ID: A1D65
Number of entries in BioLiP: 2
Chemical formula: C14 H8 O4
InChI: InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)c1cc2c(o1)C(=O)c3ccccc3C2=O
CACTVS 3.385CC(=O)c1oc2C(=O)c3ccccc3C(=O)c2c1
Name:Napabucasin
ChEMBL: CHEMBL64130
DrugBank: DB12155
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).