Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50029497   

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)	BDBM50284986 (CHEMBL55197 | [(R)-1-((S)-1-{(2R,3S)-3-[((S)-2-Ben...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C Show InChI InChI=1S/C37H46N4O7/c1-24(2)31(40-36(44)46-22-27-16-10-6-11-17-27)34(42)38-21-30-33(48-30)29(20-26-14-8-5-9-15-26)39-35(43)32(25(3)4)41-37(45)47-23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32+,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50009242 (CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM197 ((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r| Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284988 (CHEMBL52809 | [(S)-1-(1-{(2S,3R)-3-[(S)-1-((R)-2-B...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C Show InChI InChI=1S/C38H48N4O7/c1-24(2)31(41-37(45)47-22-28-17-11-7-12-18-28)35(43)39-26(5)33-34(49-33)30(21-27-15-9-6-10-16-27)40-36(44)32(25(3)4)42-38(46)48-23-29-19-13-8-14-20-29/h6-20,24-26,30-34H,21-23H2,1-5H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/t26?,30-,31-,32+,33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284989 (CHEMBL300705 | {(R)-2-Methyl-1-[(S)-1-((2R,3S)-3-{...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C Show InChI InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-14-8-10-16-36-25)32(42)38-19-28-31(48-28)27(18-24-12-6-5-7-13-24)39-33(43)30(23(3)4)41-35(45)47-21-26-15-9-11-17-37-26/h5-17,22-23,27-31H,18-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30+,31+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284984 ((R)-3-Methyl-N-[(S)-1-((2R,3S)-3-{[(S)-3-methyl-2-...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C Show InChI InChI=1S/C37H50N8O5/c1-24(2)31(42-36(48)44(5)22-27-16-10-12-18-38-27)34(46)40-21-30-33(50-30)29(20-26-14-8-7-9-15-26)41-35(47)32(25(3)4)43-37(49)45(6)23-28-17-11-13-19-39-28/h7-19,24-25,29-33H,20-23H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49)/t29-,30-,31-,32+,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284987 (CHEMBL293061 | {(R)-2-Methyl-1-[(S)-1-((2R,3S)-3-{...) Show SMILES CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1cccnc1)C(C)C Show InChI InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-12-8-14-36-17-25)32(42)38-19-28-31(48-28)27(16-24-10-6-5-7-11-24)39-33(43)30(23(3)4)41-35(45)47-21-26-13-9-15-37-18-26/h5-15,17-18,22-23,27-31H,16,19-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30+,31+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284991 (CHEMBL295499 | [(S)-1-((S)-1-{3-[(S)-1-((S)-2-Benz...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C1OC1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C Show InChI InChI=1S/C44H52N4O7/c1-29(2)37(47-43(51)53-27-33-21-13-7-14-22-33)41(49)45-35(25-31-17-9-5-10-18-31)39-40(55-39)36(26-32-19-11-6-12-20-32)46-42(50)38(30(3)4)48-44(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-40H,25-28H2,1-4H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t35-,36-,37-,38-,39?,40?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284990 (CHEMBL54394 | {(R)-2-Methyl-1-[(S)-1-((2R,3S)-3-{[...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C Show InChI InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-10-14-36-15-11-25)32(42)38-19-28-31(48-28)27(18-24-8-6-5-7-9-24)39-33(43)30(23(3)4)41-35(45)47-21-26-12-16-37-17-13-26/h5-17,22-23,27-31H,18-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30+,31+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284985 (1,2-Epoxy-3-(4'-nitrophenoxy)propane | 1,2-Epoxy-3...) Show SMILES [O-][N+](=O)c1ccc(OCC2CO2)cc1 Show InChI InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents	Article	1.10E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition activity against HIV-1 protease				Bioorg Med Chem Lett 5: 1843-1848 (1995) Article DOI: 10.1016/0960-894X(95)00306-E BindingDB Entry DOI: 10.7270/Q2KW5G0J
					More data for this Ligand-Target Pair