BioLiP

PDB

BioLiP

PDB CCD ID:

K9A

Number of entries in BioLiP:

Chemical formula:

C19 H22 N8

InChI:

InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)

InChIKey:

NLZHOJOCWCLWFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
OpenEye OEToolkits 2.0.6	Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
CACTVS 3.385	Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N

Name:

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

ChEMBL:

CHEMBL4543226

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).