BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8B

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5

InChI:

InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3

InChIKey:

CXPCCLCRWYXEET-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccccc4
OpenEye OEToolkits 3.1.0.0	CN1CCN(CC1)c2cc(c(nn2)c3ccccc3)c4ccncc4
ACDLabs 14.52	CN1CCN(CC1)c1nnc(c2ccccc2)c(c1)c1ccncc1

Name:

6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine

ChEMBL:

CHEMBL4639555

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).