SEQ2FUN

BioLiP

PDB CCD ID: A1EIE
Number of entries in BioLiP: 12
Chemical formula: C24 H25 N5 O3 S
InChI: InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)c3cc(no3)c4ccc(cc4)CNC)N
Name:VE-822;
Berzosertib
ChEMBL: CHEMBL3989870
DrugBank: DB11794
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).