Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM50069201'   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069201 ((4R,5S,6S,7R)-5,6-Dihydroxy-4,7-bis-(4-hydroxy-ben...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccc(O)cc1 Show InChI InChI=1S/C39H38N6O5/c46-31-11-7-25(8-12-31)21-35-37(48)38(49)36(22-26-9-13-32(47)14-10-26)45(24-28-4-2-6-30(20-28)34-16-18-41-43-34)39(50)44(35)23-27-3-1-5-29(19-27)33-15-17-40-42-33/h1-20,35-38,46-49H,21-24H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description HIV protease inhibition.				Bioorg Med Chem Lett 8: 823-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TMP
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