BioLiP

PDB

BioLiP

PDB CCD ID:

A1BU8

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5

InChI:

InChI=1S/C14H17N5/c1-18-6-8-19(9-7-18)14-10-13(11-16-17-14)12-2-4-15-5-3-12/h2-5,10-11H,6-9H2,1H3

InChIKey:

ABRBOSKOXBQLEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN1CCN(CC1)c1nncc(c1)c1ccncc1
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CN1CCN(CC1)c2cc(cnn2)c3ccncc3

Name:

3-(4-methylpiperazin-1-yl)-5-(pyridin-4-yl)pyridazine

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).