Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM50219020'   

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)	BDBM50219020 (CHEMBL421786) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for the ability to inhibit cleavage of a substrate by the 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)	BDBM50219020 (CHEMBL421786) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	<0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for the ability to inhibit cleavage of a substrate by the 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