BioLiP

PDB

BioLiP

PDB CCD ID:

SX8

Number of entries in BioLiP:

Chemical formula:

C18 H13 N7 S

InChI:

InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

InChIKey:

BCZUAADEACICHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
ACDLabs 10.04	n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
OpenEye OEToolkits 1.5.0	Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5

Name:

6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

ChEMBL:

CHEMBL1236107

DrugBank:

DB06314

ZINC:

ZINC000039129916

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).