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BioLiP

PDB CCD ID: T74
Number of entries in BioLiP: 2
Chemical formula: C29 H38 N8 O
InChI: InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
InChIKey: RDCUCMDUDZPOOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
CACTVS 3.341COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
OpenEye OEToolkits 1.5.0Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
Name:N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
ChEMBL: CHEMBL472392
ZINC: ZINC000053281978
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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