SEQ2FUN

BioLiP

PDB CCD ID: BFK
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N6 O3 S
InChI: InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28)
InChIKey: WKJVLTJTBZVAKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C
Name:[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol
ChEMBL: CHEMBL4171692
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).