Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Polyunsaturated fatty acid 5-lipoxygenase' and Ligand = 'BDBM50085168'   

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
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50085168 (CHEMBL163544 | {Adamantan-2-yl-[4-(quinolin-2-ylme...) Show SMILES OC(=O)\C=N\OC(C1C2CC3CC(C2)CC1C3)c1ccc(OCc2ccc3ccccc3n2)cc1 |TLB:13:8:16:12.14.11,13:12:7.8.9:16,THB:11:10:7:12.13.14,11:12:7:10.9.16,6:7:16:12.14.11,(18.19,-7.29,;18.17,-5.77,;19.52,-5,;16.84,-5,;15.51,-5.77,;14.16,-5,;12.83,-5.77,;12.83,-7.32,;11.65,-8.23,;12.07,-9.59,;13.22,-10.48,;11.58,-10.46,;11.16,-8.99,;9.9,-8.08,;12.42,-8.01,;14.04,-8.08,;14.44,-9.55,;11.51,-5,;11.51,-3.45,;10.17,-2.68,;8.85,-3.45,;7.52,-2.68,;6.19,-3.47,;4.85,-2.68,;4.84,-1.13,;3.5,-.37,;2.16,-1.15,;.82,-.37,;-.51,-1.15,;-.51,-2.71,;.82,-3.48,;2.16,-2.68,;3.5,-3.47,;8.85,-4.98,;10.17,-5.76,)| Show InChI InChI=1S/C29H30N2O4/c32-27(33)16-30-35-29(28-22-12-18-11-19(14-22)15-23(28)13-18)21-6-9-25(10-7-21)34-17-24-8-5-20-3-1-2-4-26(20)31-24/h1-10,16,18-19,22-23,28-29H,11-15,17H2,(H,32,33)/b30-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay				J Med Chem 43: 690-705 (2000) BindingDB Entry DOI: 10.7270/Q2HD7WCR
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