BioLiP

PDB

BioLiP

PDB CCD ID:

F6O

Number of entries in BioLiP:

Chemical formula:

C29 H40 N8 O3 S

InChI:

InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

InChIKey:

MGGBYMDAPCCKCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C

Name:

N4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

ChEMBL:

CHEMBL3545360

DrugBank:

DB12729

ZINC:

ZINC000068120928

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).