Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50014985   

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)	BDBM50150028 ((5R,6R)-1-Benzoyl-5-benzyl-6-hydroxy-2,4-bis-(4-hy...) Show SMILES O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)C(=O)c1ccccc1 Show InChI InChI=1S/C32H31N3O5/c36-27-15-11-24(12-16-27)20-33-29(19-23-7-3-1-4-8-23)30(38)22-34(31(39)26-9-5-2-6-10-26)35(32(33)40)21-25-13-17-28(37)18-14-25/h1-18,29-30,36-38H,19-22H2/t29-,30-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested for inhibition of HIV protease				Bioorg Med Chem Lett 14: 4075-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.036 BindingDB Entry DOI: 10.7270/Q25B01ZK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM192 ((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...) Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested for inhibition of HIV protease				Bioorg Med Chem Lett 14: 4075-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.036 BindingDB Entry DOI: 10.7270/Q25B01ZK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50150033 ((5R,6R)-1-Benzenesulfonyl-5-benzyl-6-hydroxy-2,4-b...) Show SMILES O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C31H31N3O6S/c35-26-15-11-24(12-16-26)20-32-29(19-23-7-3-1-4-8-23)30(37)22-34(41(39,40)28-9-5-2-6-10-28)33(31(32)38)21-25-13-17-27(36)18-14-25/h1-18,29-30,35-37H,19-22H2/t29-,30-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested for inhibition of HIV protease				Bioorg Med Chem Lett 14: 4075-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.036 BindingDB Entry DOI: 10.7270/Q25B01ZK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50409934 (CHEMBL183095) Show SMILES CCCCN1N(C[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=N)NO)C1=O)S(=O)(=O)c1cccc(OC)c1 Show InChI InChI=1S/C30H37N5O6S/c1-3-4-16-34-30(37)33(20-23-12-8-13-24(17-23)29(31)32-38)27(18-22-10-6-5-7-11-22)28(36)21-35(34)42(39,40)26-15-9-14-25(19-26)41-2/h5-15,17,19,27-28,36,38H,3-4,16,18,20-21H2,1-2H3,(H2,31,32)/t27-,28-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity against HIV protease in absence of human serum				Bioorg Med Chem Lett 14: 4075-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.036 BindingDB Entry DOI: 10.7270/Q25B01ZK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM192 ((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...) Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity against HIV protease				Bioorg Med Chem Lett 14: 4075-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.036 BindingDB Entry DOI: 10.7270/Q25B01ZK
					More data for this Ligand-Target Pair