Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM50009249'   

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)	BDBM50009249 (1N-[1-[1-[1-benzyl-2-[2-[1-[1-carbamoyl-2-methyl-(...) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O Show InChI InChI=1S/C33H54N8O7/c1-18(2)26(28(35)43)39-33(48)27(19(3)4)40-32(47)25-13-10-14-41(25)16-23(15-22-11-8-7-9-12-22)38-30(45)21(6)36-29(44)20(5)37-31(46)24(34)17-42/h7-9,11-12,18-21,23-27,42H,10,13-17,34H2,1-6H3,(H2,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)/t20-,21-,23-,24-,25-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.82E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease				J Med Chem 37: 1769-78 (1994) Checked by Author BindingDB Entry DOI: 10.7270/Q2BV7J4D
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50009249 (1N-[1-[1-[1-benzyl-2-[2-[1-[1-carbamoyl-2-methyl-(...) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O Show InChI InChI=1S/C33H54N8O7/c1-18(2)26(28(35)43)39-33(48)27(19(3)4)40-32(47)25-13-10-14-41(25)16-23(15-22-11-8-7-9-12-22)38-30(45)21(6)36-29(44)20(5)37-31(46)24(34)17-42/h7-9,11-12,18-21,23-27,42H,10,13-17,34H2,1-6H3,(H2,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)/t20-,21-,23-,24-,25-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.88E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition constant was determined against HIV-1 protease				J Med Chem 36: 2321-31 (1993) BindingDB Entry DOI: 10.7270/Q2B56HS7
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50009249 (1N-[1-[1-[1-benzyl-2-[2-[1-[1-carbamoyl-2-methyl-(...) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O Show InChI InChI=1S/C33H54N8O7/c1-18(2)26(28(35)43)39-33(48)27(19(3)4)40-32(47)25-13-10-14-41(25)16-23(15-22-11-8-7-9-12-22)38-30(45)21(6)36-29(44)20(5)37-31(46)24(34)17-42/h7-9,11-12,18-21,23-27,42H,10,13-17,34H2,1-6H3,(H2,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)/t20-,21-,23-,24-,25-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its affinity against HIV-1 protease				J Med Chem 34: 2305-14 (1991) BindingDB Entry DOI: 10.7270/Q2862H21
					More data for this Ligand-Target Pair