SEQ2FUN

BioLiP

PDB CCD ID: BMF
Number of entries in BioLiP: 28
Chemical formula: C17 H20 N6 O4 S
InChI: InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
ACDLabs 12.01c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C
OpenEye OEToolkits 1.7.6CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
Name:Bromosporine;
ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
ChEMBL: CHEMBL3133807
ZINC: ZINC000095616589
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).