BioLiP

PDB

BioLiP

PDB CCD ID:

LKG

Number of entries in BioLiP:

Chemical formula:

C18 H14 N4 O

InChI:

InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2

InChIKey:

ZGJYGQLGSXWEMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O
ACDLabs 10.04	n1c(ccc2nnc(n12)Cc3ccc(O)cc3)c4ccccc4

Name:

4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

ChEMBL:

CHEMBL495898

DrugBank:

DB08111

ZINC:

ZINC000016052803

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).