Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]' and Ligand = 'BDBM112654'   

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 [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M] (Human immunodeficiency virus)	BDBM112654 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0130	-62.1	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)