BioLiP

PDB

BioLiP

PDB CCD ID:

2YK

Number of entries in BioLiP:

Chemical formula:

C17 H16 N6 O2 S

InChI:

InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3

InChIKey:

RAHGVIZTQAHVRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC
CACTVS 3.385	COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
ACDLabs 12.01	n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC

Name:

6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

ChEMBL:

CHEMBL3326128

ZINC:

ZINC000098208354

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).