Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM50109698'   

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)	BDBM50109698 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)ccc1=O Show InChI InChI=1S/C37H49N5O5/c1-37(2,3)39-36(47)31-24-41(22-26-14-15-33(45)40(4)21-26)16-17-42(31)23-29(43)19-28(18-25-10-6-5-7-11-25)35(46)38-34-30-13-9-8-12-27(30)20-32(34)44/h5-15,21,28-29,31-32,34,43-44H,16-20,22-24H2,1-4H3,(H,38,46)(H,39,47)/t28-,29+,31+,32-,34?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109698 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)ccc1=O Show InChI InChI=1S/C37H49N5O5/c1-37(2,3)39-36(47)31-24-41(22-26-14-15-33(45)40(4)21-26)16-17-42(31)23-29(43)19-28(18-25-10-6-5-7-11-25)35(46)38-34-30-13-9-8-12-27(30)20-32(34)44/h5-15,21,28-29,31-32,34,43-44H,16-20,22-24H2,1-4H3,(H,38,46)(H,39,47)/t28-,29+,31+,32-,34?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	131	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