Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'P-selectin' and Ligand = 'BDBM50422279'   

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
P-selectin (Homo sapiens (Human))	BDBM50422279 (CHEMBL2303872) Show SMILES OC[C@H]1O[C@H](Oc2ccc(CCCSCCCSCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(c3)-c3cccc(CC(O)=O)c3)cc2-c2cccc(CC(O)=O)c2)[C@@H](O)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C49H60O16S2/c50-26-38-42(56)44(58)46(60)48(64-38)62-36-14-12-28(22-34(36)32-10-1-6-30(20-32)24-40(52)53)8-3-16-66-18-5-19-67-17-4-9-29-13-15-37(63-49-47(61)45(59)43(57)39(27-51)65-49)35(23-29)33-11-2-7-31(21-33)25-41(54)55/h1-2,6-7,10-15,20-23,38-39,42-51,56-61H,3-5,8-9,16-19,24-27H2,(H,52,53)(H,54,55)/t38-,39-,42-,43-,44-,45-,46+,47+,48+,49+/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 PubMed	n/a	n/a	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Texas Biotechnology Corporation Curated by ChEMBL					Assay Description Tested in vitro for the concentration to inhibit sLex bearing HL-60 cells binding to Selectin P-IgG fusion proteins				J Med Chem 41: 1099-111 (1998) Article DOI: 10.1021/jm9704917 BindingDB Entry DOI: 10.7270/Q2BP03G4
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