BioLiP

PDB

BioLiP

PDB CCD ID:

L5G

Number of entries in BioLiP:

Chemical formula:

C22 H17 N5 O2

InChI:

InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

InChIKey:

HEAIZQNMNCHNFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
OpenEye OEToolkits 1.5.0	COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5
CACTVS 3.341	COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1

Name:

7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

ChEMBL:

CHEMBL496102

DrugBank:

DB08079

ZINC:

ZINC000034285235

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).