Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E-selectin' and Ligand = 'BDBM50288320'   

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))	BDBM50288320 ((S)-2-[2-(2-{2-[(S)-2-{[(R)-(R)-1-((S)-4-Carboxy-1...) Show SMILES CCCCCCCCCCCCCCCCOC(=O)CC[C@H](NCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)CCCC(O)=O)[C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)C(O)C1O)C(=O)OCCCCCCCCCCCCCCCC Show InChI InChI=1S/C63H116N4O17/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-81-55(72)37-36-51(62(78)82-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)64-38-42-79-44-45-80-43-39-65-61(77)56(48(3)83-63-59(75)58(74)57(73)49(4)84-63)66-60(76)52-46-50(68)47-67(52)53(69)34-33-35-54(70)71/h48-52,56-59,63-64,68,73-75H,5-47H2,1-4H3,(H,65,77)(H,66,76)(H,70,71)/t48-,49+,50+,51+,52-,56+,57-,58?,59?,63-/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	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against Selectin E				Bioorg Med Chem Lett 6: 2755-2760 (1996) Article DOI: 10.1016/S0960-894X(96)00509-4 BindingDB Entry DOI: 10.7270/Q2CV4J8C
					More data for this Ligand-Target Pair