BioLiP

PDB

BioLiP

PDB CCD ID:

4EJ

Number of entries in BioLiP:

Chemical formula:

C20 H15 N5

InChI:

InChI=1S/C20H15N5/c21-12-15-6-8-17(9-7-15)18-14-23-20-11-10-19(24-25(18)20)22-13-16-4-2-1-3-5-16/h1-11,14H,13H2,(H,22,24)

InChIKey:

OXQTXNVWTNDAQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23
ACDLabs 12.01	c1(ccc(cc1)c3n2nc(ccc2nc3)NCc4ccccc4)C#N
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N

Name:

4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile

ChEMBL:

CHEMBL3582427

ZINC:

ZINC000263620868

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).