Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50029669   

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)	BDBM3414 ((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...) Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r| Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50286697 (CHEMBL347662 | N-[(1S,2R)-1-Benzyl-3-(2-tert-butyl...) Show SMILES Cc1ccc(cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C)C(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C39H43N3O4/c1-26-18-19-30(38(46)42-21-20-28-14-8-9-16-31(28)25-42)23-33(26)36(44)40-34(22-27-12-6-5-7-13-27)35(43)24-29-15-10-11-17-32(29)37(45)41-39(2,3)4/h5-19,23,34-35,43H,20-22,24-25H2,1-4H3,(H,40,44)(H,41,45)/t34-,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50286694 (CHEMBL163243 | N*3*-[(1S,2R)-1-Benzyl-3-((3S,4aS,8...) Show SMILES CN(Cc1ccccn1)C(=O)c1ccc(C)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C40H53N5O4/c1-27-18-19-30(39(49)44(5)25-32-17-11-12-20-41-32)22-33(27)37(47)42-34(21-28-13-7-6-8-14-28)36(46)26-45-24-31-16-10-9-15-29(31)23-35(45)38(48)43-40(2,3)4/h6-8,11-14,17-20,22,29,31,34-36,46H,9-10,15-16,21,23-26H2,1-5H3,(H,42,47)(H,43,48)/t29-,31+,34-,35-,36+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	8.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50213828 (CHEMBL3706748) Show SMILES [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(ccc1C)C(=O)N1CCc3ccccc3C1)C2)C(=O)NC(C)(C)C Show InChI InChI=1S/C42H54N4O4/c1-28-18-19-32(41(50)45-21-20-30-14-8-10-16-33(30)25-45)23-35(28)39(48)43-36(22-29-12-6-5-7-13-29)38(47)27-46-26-34-17-11-9-15-31(34)24-37(46)40(49)44-42(2,3)4/h5-8,10,12-14,16,18-19,23,31,34,36-38,47H,9,11,15,17,20-22,24-27H2,1-4H3,(H,43,48)(H,44,49)/t31-,34+,36-,37-,38+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50286698 (1N-(tert-butyl)-2-[2-hydroxy-4-phenyl-3-[3-(1,2,3,...) Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C38H41N3O4/c1-38(2,3)40-36(44)32-19-10-9-15-28(32)24-34(42)33(22-26-12-5-4-6-13-26)39-35(43)29-17-11-18-30(23-29)37(45)41-21-20-27-14-7-8-16-31(27)25-41/h4-19,23,33-34,42H,20-22,24-25H2,1-3H3,(H,39,43)(H,40,44)/t33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50286693 (CHEMBL163563 | N-[(1S,2R)-1-Benzyl-3-(2-tert-butyl...) Show SMILES Cc1cc(cc(c1)C(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C Show InChI InChI=1S/C39H43N3O4/c1-26-20-31(23-32(21-26)38(46)42-19-18-28-14-8-9-16-30(28)25-42)36(44)40-34(22-27-12-6-5-7-13-27)35(43)24-29-15-10-11-17-33(29)37(45)41-39(2,3)4/h5-17,20-21,23,34-35,43H,18-19,22,24-25H2,1-4H3,(H,40,44)(H,41,45)/t34-,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50286692 (CHEMBL163616 | N-[(1S,2R)-1-Benzyl-3-(2-tert-butyl...) Show SMILES Cc1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C Show InChI InChI=1S/C39H43N3O4/c1-26-18-19-30(23-33(26)38(46)42-21-20-28-14-8-9-16-31(28)25-42)36(44)40-34(22-27-12-6-5-7-13-27)35(43)24-29-15-10-11-17-32(29)37(45)41-39(2,3)4/h5-19,23,34-35,43H,20-22,24-25H2,1-4H3,(H,40,44)(H,41,45)/t34-,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50286696 (CHEMBL351680 | N-[(1S,2R)-1-Benzyl-3-(2-tert-butyl...) Show SMILES Cc1c(cccc1C(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C Show InChI InChI=1S/C39H43N3O4/c1-26-31(19-12-20-32(26)38(46)42-22-21-28-15-8-9-17-30(28)25-42)36(44)40-34(23-27-13-6-5-7-14-27)35(43)24-29-16-10-11-18-33(29)37(45)41-39(2,3)4/h5-20,34-35,43H,21-25H2,1-4H3,(H,40,44)(H,41,45)/t34-,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay				Bioorg Med Chem Lett 5: 721-726 (1995) Article DOI: 10.1016/0960-894X(95)00102-Y BindingDB Entry DOI: 10.7270/Q2FJ2GRK
					More data for this Ligand-Target Pair