SEQ2FUN

BioLiP

PDB CCD ID: A17
Number of entries in BioLiP: 4
Chemical formula: C26 H23 N3 O
InChI: InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5
CACTVS 3.341Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5
ACDLabs 10.04O=C(NC1CC1)c5cc(c2ccc3c(c2)cnnc3c4ccccc4C)c(cc5)C
Name:N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
ChEMBL: CHEMBL492265
DrugBank: DB07307
ZINC: ZINC000034285200
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).