Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50029387   

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)	BDBM50284036 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C53H58N6O5/c60-41(33-39(31-35-15-3-1-4-16-35)50(61)56-44-23-11-13-25-46(44)58-52(63)48-29-27-37-19-7-9-21-42(37)54-48)34-40(32-36-17-5-2-6-18-36)51(62)57-45-24-12-14-26-47(45)59-53(64)49-30-28-38-20-8-10-22-43(38)55-49/h1-10,15-22,27-30,39-41,44-47,60H,11-14,23-26,31-34H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)/t39-,40-,44+,45+,46+,47+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284034 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1 Show InChI InChI=1S/C53H58N6O5/c60-43(29-41(27-35-15-3-1-4-16-35)50(61)56-44-23-11-13-25-46(44)58-52(63)48-31-37-19-7-9-21-39(37)33-54-48)30-42(28-36-17-5-2-6-18-36)51(62)57-45-24-12-14-26-47(45)59-53(64)49-32-38-20-8-10-22-40(38)34-55-49/h1-10,15-22,31-34,41-47,60H,11-14,23-30H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)/t41-,42-,44+,45+,46+,47+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284031 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccncc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccncc1 Show InChI InChI=1S/C45H54N6O5/c52-37(29-35(27-31-11-3-1-4-12-31)44(55)50-40-17-9-7-15-38(40)48-42(53)33-19-23-46-24-20-33)30-36(28-32-13-5-2-6-14-32)45(56)51-41-18-10-8-16-39(41)49-43(54)34-21-25-47-26-22-34/h1-6,11-14,19-26,35-41,52H,7-10,15-18,27-30H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36-,38+,39+,40+,41+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284035 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1 Show InChI InChI=1S/C45H54N6O5/c52-35(29-33(27-31-15-3-1-4-16-31)42(53)48-36-19-7-9-21-38(36)50-44(55)40-23-11-13-25-46-40)30-34(28-32-17-5-2-6-18-32)43(54)49-37-20-8-10-22-39(37)51-45(56)41-24-12-14-26-47-41/h1-6,11-18,23-26,33-39,52H,7-10,19-22,27-30H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t33-,34-,36+,37+,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284030 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1 Show InChI InChI=1S/C45H54N6O5/c52-37(27-35(25-31-13-3-1-4-14-31)44(55)50-40-21-9-7-19-38(40)48-42(53)33-17-11-23-46-29-33)28-36(26-32-15-5-2-6-16-32)45(56)51-41-22-10-8-20-39(41)49-43(54)34-18-12-24-47-30-34/h1-6,11-18,23-24,29-30,35-41,52H,7-10,19-22,25-28H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36-,38+,39+,40+,41+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284033 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@@H](CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C37H52N4O5/c1-25(42)38-32-17-9-11-19-34(32)40-36(45)29(21-27-13-5-3-6-14-27)23-31(44)24-30(22-28-15-7-4-8-16-28)37(46)41-35-20-12-10-18-33(35)39-26(2)43/h3-8,13-16,29-35,44H,9-12,17-24H2,1-2H3,(H,38,42)(H,39,43)(H,40,45)(H,41,46)/t29-,30-,32+,33+,34+,35+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50284032 ((2R,6R)-2,6-Dibenzyl-4-hydroxy-heptanedioic acid b...) Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@@H](CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C)Cc1ccccc1 Show InChI InChI=1S/C43H64N4O7/c1-42(2,3)53-40(51)46-36-23-15-13-21-34(36)44-38(49)31(25-29-17-9-7-10-18-29)27-33(48)28-32(26-30-19-11-8-12-20-30)39(50)45-35-22-14-16-24-37(35)47-41(52)54-43(4,5)6/h7-12,17-20,31-37,48H,13-16,21-28H2,1-6H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t31-,32-,34+,35+,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)				Bioorg Med Chem Lett 4: 583-588 (1994) Article DOI: 10.1016/S0960-894X(01)80159-1 BindingDB Entry DOI: 10.7270/Q2Q24061
					More data for this Ligand-Target Pair