Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50288835'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
E-selectin (Homo sapiens (Human))	BDBM50288835 (CHEMBL3215423 | CHEMBL405132 | Sialyl-LewisX Conju...) Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(C)=O)[C@H](OCCCCCCNC(=O)CCC(O)=O)O[C@@H](CO)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C41H69N3O26/c1-16-27(55)30(58)31(59)38(64-16)68-35-26(44-18(3)49)37(63-11-7-5-4-6-10-42-23(52)8-9-24(53)54)66-22(15-47)33(35)67-39-32(60)36(29(57)21(14-46)65-39)70-41(40(61)62)12-19(50)25(43-17(2)48)34(69-41)28(56)20(51)13-45/h16,19-22,25-39,45-47,50-51,55-60H,4-15H2,1-3H3,(H,42,52)(H,43,48)(H,44,49)(H,53,54)(H,61,62)/t16?,19?,20-,21?,22?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41?/m1/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	1.15E+6	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
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