SEQ2FUN

BioLiP

PDB CCD ID: F5E
Number of entries in BioLiP: 1
Chemical formula: C28 H40 N4 O2 S
InChI: InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3
InChIKey: HAEBJCXYCZWIGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cn(n2)C
CACTVS 3.385CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
Name:~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
ChEMBL: CHEMBL4240867
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).