SEQ2FUN

BioLiP

PDB CCD ID: B9C
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N7 O2 S
InChI: InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)
InChIKey: ZTJQDVXGJTWIGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5
ACDLabs 12.01C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
Name:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
ChEMBL: CHEMBL4457858
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).