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BioLiP

PDB CCD ID: 0JJ
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N8 O S
InChI: InChI=1S/C19H16N8OS/c1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h3-9H,10H2,1-2H3,(H,20,21)
InChIKey: QMWKLCXWSJTEFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)ccnc2c1
OpenEye OEToolkits 1.7.6Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc5c4ncc(c5)OC
ACDLabs 12.01n4n1c(nnc1CNc2c3ncc(OC)cc3ncc2)ccc4c5snc(c5)C
Name:7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine
ChEMBL: CHEMBL566685
ZINC: ZINC000045245710
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).
  • 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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