BDBM50051833 CHEMBL2368521::Ethyl(Sodium 5-actamido-3,5-dideoxy-alpha-D-glycero-D-galacto-nonulopyronosylonate)-(2,3)-O-(beta-D-galactopyranosyl)-(1,4)-O(alpha-L-fucopyranosyl)-(1,3)-O-[2-(benzamido)-2-deoxy-beta-D-glucopyranosyl]-(1,3)-O-beta-D-galactopyranoside

SMILES: [Na+].[H][C@]1(O[C@@](C[C@@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](CO)O[C@@H](OCC)[C@H]3O)[C@@H](NC(=O)c3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO

InChI Key: InChIKey=BCXFFHVIADFQIS-HRWZOLSESA-M

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50051833   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Selectin E (Homo sapiens (Human))	BDBM50051833 (CHEMBL2368521 | Ethyl(Sodium 5-actamido-3,5-dideox...) Show SMILES [Na+].[H][C@]1(O[C@@](C[C@@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](CO)O[C@@H](OCC)[C@H]3O)[C@@H](NC(=O)c3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C44H68N2O28.Na/c1-4-65-40-31(60)36(27(56)20(12-48)67-40)72-39-24(46-38(62)17-8-6-5-7-9-17)35(71-41-30(59)29(58)25(54)15(2)66-41)33(22(14-50)69-39)70-42-32(61)37(28(57)21(13-49)68-42)74-44(43(63)64)10-18(52)23(45-16(3)51)34(73-44)26(55)19(53)11-47;/h5-9,15,18-37,39-42,47-50,52-61H,4,10-14H2,1-3H3,(H,45,51)(H,46,62)(H,63,64);/q;+1/p-1/t15-,18+,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40+,41-,42-,44-;/m0./s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Cytel Corporation Curated by ChEMBL					Assay Description Compound was tested for the inhibition of E-selectin-mediated cellular adhesion				J Med Chem 39: 1357-60 (1996) Article DOI: 10.1021/jm9600611 BindingDB Entry DOI: 10.7270/Q22R3QQ2
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