Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587]' and Ligand = 'BDBM50116913'   

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)	BDBM50116913 ((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1 Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.0750	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 protease enzyme				Bioorg Med Chem Lett 12: 2419-22 (2002) BindingDB Entry DOI: 10.7270/Q2PV6JQR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50116913 ((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1 Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against wild-type HIV-1 protease				Bioorg Med Chem Lett 12: 2423-6 (2002) BindingDB Entry DOI: 10.7270/Q2K35T0R
					More data for this Ligand-Target Pair