BioLiP

PDB

BioLiP

PDB CCD ID:

BOD

Number of entries in BioLiP:

Chemical formula:

C19 H22 N8 O

InChI:

InChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)

InChIKey:

GUZBZPCNAJDYMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)OC)CC4)N
OpenEye OEToolkits 2.0.6	COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
CACTVS 3.385	COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N

Name:

5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine

ChEMBL:

CHEMBL4468777

DrugBank:

DB21485

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).