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BioLiP

PDB CCD ID: SX8
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
ACDLabs 10.04n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
OpenEye OEToolkits 1.5.0Cn1cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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