Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM50109699'   

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)	BDBM50109699 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC1=CSC2C(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4[C@H](O)Cc5ccccc45)[C@@H](C3)C(=O)NC(C)(C)C)N=CN12 |c:49,t:1| Show InChI InChI=1S/C37H50N6O4S/c1-24-22-48-36-30(38-23-43(24)36)20-41-14-15-42(31(21-41)35(47)40-37(2,3)4)19-28(44)17-27(16-25-10-6-5-7-11-25)34(46)39-33-29-13-9-8-12-26(29)18-32(33)45/h5-13,22-23,27-28,30-33,36,44-45H,14-21H2,1-4H3,(H,39,46)(H,40,47)/t27-,28+,30?,31+,32-,33?,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109699 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC1=CSC2C(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4[C@H](O)Cc5ccccc45)[C@@H](C3)C(=O)NC(C)(C)C)N=CN12 |c:49,t:1| Show InChI InChI=1S/C37H50N6O4S/c1-24-22-48-36-30(38-23-43(24)36)20-41-14-15-42(31(21-41)35(47)40-37(2,3)4)19-28(44)17-27(16-25-10-6-5-7-11-25)34(46)39-33-29-13-9-8-12-26(29)18-32(33)45/h5-13,22-23,27-28,30-33,36,44-45H,14-21H2,1-4H3,(H,39,46)(H,40,47)/t27-,28+,30?,31+,32-,33?,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	378	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair