BioLiP

PDB

BioLiP

PDB CCD ID:

X4D

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5

InChI:

InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3

InChIKey:

UVMQXAHTUGJOHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
OpenEye OEToolkits 1.7.6	Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4nccc5
CACTVS 3.385	Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c5ccccc5

Name:

7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine

ChEMBL:

CHEMBL3288411

ZINC:

ZINC000098209602

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).