SEQ2FUN

BioLiP

PDB CCD ID: JJM
Number of entries in BioLiP: 9
Chemical formula: C13 H13 N5
InChI: InChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)
InChIKey: MLUHWTUFJZKUST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3cnn(c3ncn2)C
ACDLabs 12.01c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
CACTVS 3.385Cn1ncc2c(Nc3cccc(C)c3)ncnc12
Name:1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1613442
ZINC: ZINC000001298979
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).