BioLiP

PDB

BioLiP

PDB CCD ID:

A1L62

Number of entries in BioLiP:

Chemical formula:

C31 H38 F2 N8 O

InChI:

InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)

InChIKey:

WPFUFWIHMYZXSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(Cc1ccccc1C2CCN(CC2)C)Nc3nc(nc(n3)N4CCOCC4)n5c6ccccc6nc5C(F)F
CACTVS 3.385	CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6

Name:

Zandelisib;
4-[2-[bis(fluoranyl)methyl]benzimidazol-1-yl]-~{N}-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;
ME-401;
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

ChEMBL:

CHEMBL4650214

DrugBank:

DB18245

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).