Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'HIV-1 protease' and Ligand = 'BDBM86658'   

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
HIV-1 protease (Human immunodeficiency virus)	BDBM86658 (3-Hexanol derivative, 4) Show SMILES CC(C)[C@H](N(C)C(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C36H48N4O6/c1-25(2)32(40(6)35(44)45-24-28-19-13-14-20-37-28)33(42)39-30(22-27-17-11-8-12-18-27)31(41)23-29(21-26-15-9-7-10-16-26)38-34(43)46-36(3,4)5/h7-20,25,29-32,41H,21-24H2,1-6H3,(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0210	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Lódz					Assay Description The Ki value were determine by a fluorometric assay with the fluorogenic and chromogenic substrate.				Chem Biol Drug Des 79: 798-809 (2012) Article DOI: 10.1111/j.1747-0285.2012.01328.x BindingDB Entry DOI: 10.7270/Q25T3J23
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