BioLiP

PDB

BioLiP

PDB CCD ID:

Q1E

Number of entries in BioLiP:

Chemical formula:

C13 H19 N7 O3 S

InChI:

InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)

InChIKey:

KVLQRUOLMVHSTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
OpenEye OEToolkits 2.0.7	CNC(=O)CCS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2

Name:

~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide

ChEMBL:

CHEMBL4779026

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).