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BioLiP Library

PDB CCD ID: P55
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N8
InChI: InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
InChIKey: BIFHJPUTQBOBGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2
ACDLabs 10.04N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N
Name:2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
ChEMBL: CHEMBL230137
DrugBank: DB08360
ZINC: ZINC000016052399
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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