Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM50481040'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50481040 (CHEMBL566842) Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C66H86N4O10S2/c1-63(2,3)57(69-59(73)49(41-81(77,78)65(7,8)9)39-47-33-23-31-45-29-19-21-35-51(45)47)61(75)67-53(37-43-25-15-13-16-26-43)55(71)56(72)54(38-44-27-17-14-18-28-44)68-62(76)58(64(4,5)6)70-60(74)50(42-82(79,80)66(10,11)12)40-48-34-24-32-46-30-20-22-36-52(46)48/h13-36,49-50,53-58,71-72H,37-42H2,1-12H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t49-,50-,53+,54+,55-,56-,57-,58-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.501	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Lavras Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity				Eur J Med Chem 44: 4344-52 (2009) Article DOI: 10.1016/j.ejmech.2009.05.016 BindingDB Entry DOI: 10.7270/Q2JH3Q0K
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