SEQ2FUN

BioLiP

PDB CCD ID: UWA
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N5 O
InChI: InChI=1S/C21H23N5O/c1-4-27-17-8-7-14-5-6-15(9-16(14)10-17)19-18-20(22)23-12-24-21(18)26(25-19)11-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24)
InChIKey: AEVLTZJWDLNUCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC(C)C)N
OpenEye OEToolkits 1.9.2CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC(C)C)N
Name:3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL5873495
ZINC: ZINC000212415121
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).