Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM305'   

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)	BDBM305 ((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)C1CC(C1)c1ccccc1 |r,w:38.40,wU:3.2,4.10,30.33,wD:14.14,22.24,(8.99,-13.8,;10.19,-12.09,;11.85,-12.8,;9.33,-10.83,;9.87,-9.17,;8.45,-8.14,;7.04,-9.17,;7.58,-10.83,;6.22,-11.72,;8.45,-12.09,;11.32,-8.44,;13.05,-9.69,;13.05,-11.25,;14.4,-8.49,;15.9,-9.59,;15.89,-11.25,;15.05,-12.77,;16.35,-13.52,;16.35,-15.02,;15.05,-15.77,;13.75,-15.02,;13.75,-13.52,;17.15,-8.8,;17.15,-7.44,;18.24,-9.65,;19.76,-8.87,;19.76,-7.12,;21.27,-6.24,;22.79,-7.12,;22.79,-8.87,;21.27,-9.74,;21.27,-11.17,;20.32,-11.95,;22.16,-11.85,;24.07,-11.85,;25.17,-10.65,;25.17,-11.8,;25.02,-13.25,;24.22,-6.3,;24.22,-4.55,;25.97,-4.55,;25.97,-6.3,;27.21,-3.75,;27.13,-2.28,;28.36,-1.48,;29.67,-2.15,;29.75,-3.62,;28.52,-4.42,)| Show InChI InChI=1S/C37H54N4O6S/c1-25(2)34-33(16-19-48(34,45)46)47-36(44)38-30(20-26-12-8-6-9-13-26)32(42)24-41-18-17-40(23-31(41)35(43)39-37(3,4)5)29-21-28(22-29)27-14-10-7-11-15-27/h6-15,25,28-34,42H,16-24H2,1-5H3,(H,38,44)(H,39,43)/t28?,29?,30-,31-,32+,33+,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	3.80	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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