SEQ2FUN

BioLiP

PDB CCD ID: A1I9T
Number of entries in BioLiP: 1
Chemical formula: C18 H20 Cl2 N6 O2
InChI: InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)
InChIKey: DEGSGBKTODESHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl
CACTVS 3.385Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl
Name:Ibezapolstat;
2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-one
ChEMBL: CHEMBL4571518
DrugBank: DB16189
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).