Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50007878   

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)	BDBM50068929 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 Show InChI InChI=1S/C40H40N4O8/c1-40(2,3)44-38(50)28-15-9-10-16-33(28)52-22-32(45)30(19-23-11-5-4-6-12-23)42-39(51)31(21-34(41)46)43-37(49)24-17-18-27-29(20-24)36(48)26-14-8-7-13-25(26)35(27)47/h4-18,20,30-32,45H,19,21-22H2,1-3H3,(H2,41,46)(H,42,51)(H,43,49)(H,44,50)/t30-,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068922 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 Show InChI InChI=1S/C39H40N4O9S/c1-39(2,3)43-37(48)25-13-7-9-15-31(25)52-22-30(44)28(19-23-11-5-4-6-12-23)41-38(49)29(21-34(40)45)42-36(47)24-17-18-27-33(20-24)53(50,51)32-16-10-8-14-26(32)35(27)46/h4-18,20,28-30,44H,19,21-22H2,1-3H3,(H2,40,45)(H,41,49)(H,42,47)(H,43,48)/t28-,29-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068927 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C35H39N5O6/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)46-21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					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 PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068926 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(1-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1c(OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3C(=O)c4ccccc4S(=O)(=O)c3c2)ccc2ccccc12 Show InChI InChI=1S/C43H42N4O9S/c1-43(2,3)47-42(53)38-28-14-8-7-13-26(28)18-20-34(38)56-24-33(48)31(21-25-11-5-4-6-12-25)45-41(52)32(23-37(44)49)46-40(51)27-17-19-30-36(22-27)57(54,55)35-16-10-9-15-29(35)39(30)50/h4-20,22,31-33,48H,21,23-24H2,1-3H3,(H2,44,49)(H,45,52)(H,46,51)(H,47,53)/t31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068933 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(1-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1c(OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3C(=O)c4ccccc4C(=O)c3c2)ccc2ccccc12 Show InChI InChI=1S/C44H42N4O8/c1-44(2,3)48-43(55)38-28-14-8-7-13-26(28)18-20-36(38)56-24-35(49)33(21-25-11-5-4-6-12-25)46-42(54)34(23-37(45)50)47-41(53)27-17-19-31-32(22-27)40(52)30-16-10-9-15-29(30)39(31)51/h4-20,22,33-35,49H,21,23-24H2,1-3H3,(H2,45,50)(H,46,54)(H,47,53)(H,48,55)/t33-,34-,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068924 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1 Show InChI InChI=1S/C34H38N6O6/c1-34(2,3)40-31(43)22-13-7-10-16-29(22)46-20-28(41)25(17-21-11-5-4-6-12-21)38-32(44)26(18-30(35)42)39-33(45)27-19-36-23-14-8-9-15-24(23)37-27/h4-16,19,25-26,28,41H,17-18,20H2,1-3H3,(H2,35,42)(H,38,44)(H,39,45)(H,40,43)/t25-,26-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068931 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1SC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)46-21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068934 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 Show InChI InChI=1S/C40H40N4O8/c1-40(2,3)44-38(50)28-15-9-10-16-33(28)52-22-32(45)30(19-23-11-5-4-6-12-23)42-39(51)31(21-34(41)46)43-37(49)24-17-18-27-29(20-24)36(48)26-14-8-7-13-25(26)35(27)47/h4-18,20,30-32,45H,19,21-22H2,1-3H3,(H2,41,46)(H,42,51)(H,43,49)(H,44,50)/t30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068936 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C35H40N6O5/c1-35(2,3)41-32(44)24-14-8-10-16-26(24)37-21-30(42)28(19-22-11-5-4-6-12-22)39-34(46)29(20-31(36)43)40-33(45)27-18-17-23-13-7-9-15-25(23)38-27/h4-18,28-30,37,42H,19-21H2,1-3H3,(H2,36,43)(H,39,46)(H,40,45)(H,41,44)/t28-,29-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068923 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1 Show InChI InChI=1S/C34H38N6O6/c1-34(2,3)40-31(43)22-13-7-10-16-29(22)46-20-28(41)25(17-21-11-5-4-6-12-21)38-32(44)26(18-30(35)42)39-33(45)27-19-36-23-14-8-9-15-24(23)37-27/h4-16,19,25-26,28,41H,17-18,20H2,1-3H3,(H2,35,42)(H,38,44)(H,39,45)(H,40,43)/t25-,26-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068935 ((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnnc2ccccc12 Show InChI InChI=1S/C34H38N6O6/c1-34(2,3)39-32(44)23-14-8-10-16-29(23)46-20-28(41)26(17-21-11-5-4-6-12-21)37-33(45)27(18-30(35)42)38-31(43)24-19-36-40-25-15-9-7-13-22(24)25/h4-16,19,26-28,41H,17-18,20H2,1-3H3,(H2,35,42)(H,37,45)(H,38,43)(H,39,44)/t26-,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068930 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C36H40N4O5S/c1-36(2,3)40-34(44)27-15-9-10-16-31(27)46-22-30(41)28(19-23-11-5-4-6-12-23)38-35(45)29(21-32(37)42)39-33(43)26-18-17-24-13-7-8-14-25(24)20-26/h4-18,20,28-30,41H,19,21-22H2,1-3H3,(H2,37,42)(H,38,45)(H,39,43)(H,40,44)/t28-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068932 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(O)c2ccccc2n1 Show InChI InChI=1S/C35H39N5O7/c1-35(2,3)40-32(44)23-14-8-10-16-30(23)47-20-29(42)25(17-21-11-5-4-6-12-21)38-34(46)27(19-31(36)43)39-33(45)26-18-28(41)22-13-7-9-15-24(22)37-26/h4-16,18,25,27,29,42H,17,19-20H2,1-3H3,(H2,36,43)(H,37,41)(H,38,46)(H,39,45)(H,40,44)/t25-,27-,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068928 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C35H40N4O7S/c1-35(2,3)38-33(42)27-15-9-10-16-31(27)46-22-30(40)28(19-23-11-5-4-6-12-23)37-34(43)29(21-32(36)41)39-47(44,45)26-18-17-24-13-7-8-14-25(24)20-26/h4-18,20,28-30,39-40H,19,21-22H2,1-3H3,(H2,36,41)(H,37,43)(H,38,42)/t28-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	425	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50068925 ((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...) Show SMILES CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnnc2ccccc12 Show InChI InChI=1S/C34H38N6O6/c1-34(2,3)39-32(44)23-14-8-10-16-29(23)46-20-28(41)26(17-21-11-5-4-6-12-21)37-33(45)27(18-30(35)42)38-31(43)24-19-36-40-25-15-9-7-13-22(24)25/h4-16,19,26-28,41H,17-18,20H2,1-3H3,(H2,35,42)(H,37,45)(H,38,43)(H,39,44)/t26-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)				Bioorg Med Chem Lett 8: 931-4 (1999) BindingDB Entry DOI: 10.7270/Q2765DG0
					More data for this Ligand-Target Pair