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BioLiP Library

PDB CCD ID: KCL
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N6
InChI: InChI=1S/C16H16N6/c1-11-19-20-16-7-6-15(21-22(11)16)17-9-8-12-10-18-14-5-3-2-4-13(12)14/h2-7,10,18H,8-9H2,1H3,(H,17,21)
InChIKey: BINRVQZAEZOQTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2)NCCc3c[nH]c4c3cccc4
CACTVS 3.385Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
Name:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
ZINC: ZINC000020731614
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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