Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM303'   

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)	BDBM303 ((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...) Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSC1 |r,w:38.40| Show InChI InChI=1S/C31H50N4O6S2/c1-21(2)28-27(12-16-43(28,39)40)41-30(38)32-24(17-22-9-7-6-8-10-22)26(36)19-35-14-13-34(23-11-15-42-20-23)18-25(35)29(37)33-31(3,4)5/h6-10,21,23-28,36H,11-20H2,1-5H3,(H,32,38)(H,33,37)/t23?,24-,25-,26+,27+,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories					Assay Description Tested in vitro for the ability to inhibit HIV-1 protease				Bioorg Med Chem Lett 5: 2707-12 (1995) BindingDB Entry DOI: 10.7270/Q22N50FH
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