Reaction Details  Report a problem with these data
Target
E-selectin
Ligand
BDBM528655
Substrate
n/a
Meas. Tech.
Binding Assay
IC50
170±n/a nM
Citation
 Magnani, JL; Peterson, JM; Sarkar, AK; Vohra, YU; Baek, M Galactopyranosyl-cyclohexyl derivauves as E-selectin antagonists US Patent  US11197877 Publication Date 12/14/2021
Target
Name:
E-selectin
Synonyms:
ELAM1 | LYAM2_HUMAN | SELE | Selectin | Selectin E
Type:
PROTEIN
Mol. Mass.:
66642.96
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1438995
Residue:
610
Sequence:
MIASQFLSALTLVLLIKESGAWSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKAVTCRAVRQPQNGSVRCSHSPAGEFTFKSSCNFTCEEGFMLQGPAQVECTTQGQWTQQIPVCEAFQCTALSNPERGYMNCLPSASGSFRYGSSCEFSCEQGFVLKGSKRLQCGPTGEWDNEKPTCEAVRCDAVHQPPKGLVRCAHSPIGEFTYKSSCAFSCEEGFELHGSTQLECTSQGQWTEEVPSCQVVKCSSLAVPGKINMSCSGEPVFGTVCKFACPEGWTLNGSAARTCGATGHWSGLLPTCEAPTESNIPLVAGLSAAGLSLLTLAPFLLWLRKCLRKAKKFVPASSCQSLESDGSYQKPSYIL
  
Inhibitor
Name:
BDBM528655
Synonyms:
US11197877, Compound 18
Type:
Small organic molecule
Emp. Form.:
C45H72N7Na3O23S2
Mol. Mass.:
1212.186
SMILES:
CCC1CC(C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O)C(=O)NCCNC(=O)c1cn(CC(CO[Na])(COS(=O)(=O)O[Na])COS(=O)(=O)O[Na])nn1 |r|
Structure:
Search PDB for entries with ligand similarity: