Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM297'   

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)	BDBM297 ((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)C1CCCCC1 |r| Show InChI InChI=1S/C33H54N4O6S/c1-23(2)30-29(16-19-44(30,41)42)43-32(40)34-26(20-24-12-8-6-9-13-24)28(38)22-37-18-17-36(25-14-10-7-11-15-25)21-27(37)31(39)35-33(3,4)5/h6,8-9,12-13,23,25-30,38H,7,10-11,14-22H2,1-5H3,(H,34,40)(H,35,39)/t26-,27-,28+,29+,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	13	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 at pH 7.4				Bioorg Med Chem Lett 5: 2707-12 (1995) BindingDB Entry DOI: 10.7270/Q22N50FH
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