BioLiP

PDB

BioLiP

PDB CCD ID:

Q1K

Number of entries in BioLiP:

Chemical formula:

C10 H14 N6 O2 S

InChI:

InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3

InChIKey:

UNYVOSROGSXTRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
CACTVS 3.385	C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2

Name:

6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

ChEMBL:

CHEMBL4792093

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).