BDBM50288839 CHEMBL264987::CHEMBL3215419::Sialyl-LewisX Conjugate

SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCCO[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@]1([H])NC(=O)N2

InChI Key: InChIKey=DEJZYYSPJIKZRW-JNVGOUSHSA-N

Data: 2 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 2 hits for monomerid = 50288839   

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
P-selectin/P-selectin glycoprotein ligand 1 (Homo sapiens (Human))	BDBM50288839 (CHEMBL264987 | CHEMBL3215419 | Sialyl-LewisX Conju...) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCCO[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@]1([H])NC(=O)N2 Show InChI InChI=1S/C47H79N5O25S/c1-19-32(61)35(64)36(65)43(71-19)75-40-31(50-21(3)57)42(70-13-9-5-4-8-12-48-28(60)11-7-6-10-27-29-22(18-78-27)51-46(69)52-29)73-26(17-55)38(40)74-44-37(66)41(34(63)25(16-54)72-44)77-47(45(67)68)14-23(58)30(49-20(2)56)39(76-47)33(62)24(59)15-53/h19,22-27,29-44,53-55,58-59,61-66H,4-18H2,1-3H3,(H,48,60)(H,49,56)(H,50,57)(H,67,68)(H2,51,52,69)/t19?,22-,23?,24+,25?,26?,27?,29-,30?,31?,32?,33+,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?/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	n/a	n/a	6.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of HL60 cell adhesion to recombinant P-selectin-IgG fusion protein obtained from transfected COS cells				Bioorg Med Chem Lett 6: 509-514 (1996) Article DOI: 10.1016/0960-894X(96)00057-1 BindingDB Entry DOI: 10.7270/Q27944P1
					More data for this Ligand-Target Pair
Selectin E (Homo sapiens (Human))	BDBM50288839 (CHEMBL264987 | CHEMBL3215419 | Sialyl-LewisX Conju...) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCCO[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@]1([H])NC(=O)N2 Show InChI InChI=1S/C47H79N5O25S/c1-19-32(61)35(64)36(65)43(71-19)75-40-31(50-21(3)57)42(70-13-9-5-4-8-12-48-28(60)11-7-6-10-27-29-22(18-78-27)51-46(69)52-29)73-26(17-55)38(40)74-44-37(66)41(34(63)25(16-54)72-44)77-47(45(67)68)14-23(58)30(49-20(2)56)39(76-47)33(62)24(59)15-53/h19,22-27,29-44,53-55,58-59,61-66H,4-18H2,1-3H3,(H,48,60)(H,49,56)(H,50,57)(H,67,68)(H2,51,52,69)/t19?,22-,23?,24+,25?,26?,27?,29-,30?,31?,32?,33+,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?/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	n/a	n/a	5.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of HL60 cell adhesion to recombinant Selectin E IgG fusion protein obtained from transfected COS cells				Bioorg Med Chem Lett 6: 509-514 (1996) Article DOI: 10.1016/0960-894X(96)00057-1 BindingDB Entry DOI: 10.7270/Q27944P1
					More data for this Ligand-Target Pair