BioLiP

PDB

BioLiP

PDB CCD ID:

DU5

Number of entries in BioLiP:

Chemical formula:

C23 H26 N4 O

InChI:

InChI=1S/C23H26N4O/c28-23(20-8-2-1-3-9-20)25-12-6-14-26-15-17-27(18-16-26)22-21-10-5-4-7-19(21)11-13-24-22/h1-5,7-11,13H,6,12,14-18H2,(H,25,28)

InChIKey:

FJTUELRAUXXLBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3
CACTVS 3.385	O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4

Name:

~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide

ChEMBL:

CHEMBL4544573

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).