BioLiP

PDB

BioLiP

PDB CCD ID:

WAI

Number of entries in BioLiP:

Chemical formula:

C22 H26 Cl N7

InChI:

InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

InChIKey:

RHOOHUMOHVIXEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(CCN)CC4)C
CACTVS 3.341	Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN

Name:

4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE

ChEMBL:

CHEMBL1161626

DrugBank:

DB03916

ZINC:

ZINC000022921405

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).