Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'flentge' and Initial = 'ca'   

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)	BDBM520 (1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,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	MMDB PDB Article	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant of ritonavir towards HIV protease was determined				Bioorg Med Chem Lett 7: 699-704 (1997) Article DOI: 10.1016/S0960-894X(97)00080-2 BindingDB Entry DOI: 10.7270/Q23N23C1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM520 (1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,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	MMDB PDB Article	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50063071 (((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{3-[3-(2-isopropy...) Show SMILES CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-39-28(22-47-33)20-41(3)34(44)37-15-14-32(43)38-27(16-25-10-6-4-7-11-25)18-31(42)30(17-26-12-8-5-9-13-26)40-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,38,43)(H,40,45)/t27-,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062997 (((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{2-[3-(2-isopropy...) Show SMILES CCCN(Cc1csc(n1)C(C)C)C(=O)NCC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 Show InChI InChI=1S/C36H46N6O5S2/c1-4-15-42(21-29-23-48-34(40-29)25(2)3)35(45)38-20-33(44)39-28(16-26-11-7-5-8-12-26)18-32(43)31(17-27-13-9-6-10-14-27)41-36(46)47-22-30-19-37-24-49-30/h5-14,19,23-25,28,31-32,43H,4,15-18,20-22H2,1-3H3,(H,38,45)(H,39,44)(H,41,46)/t28-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062946 (((1S,3S,4S)-1-Benzyl-3-hydroxy-4-{3-[3-(2-isopropy...) Show SMILES CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1 Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-28(22-47-33)20-41(3)34(44)37-15-14-32(43)40-30(17-26-12-8-5-9-13-26)31(42)18-27(16-25-10-6-4-7-11-25)39-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t27-,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285916 (CHEMBL90751 | [(1S,2S,4S)-1-Benzyl-4-(2-chloro-4-h...) Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C33H33ClN2O5/c34-29-21-27(37)16-17-28(29)32(39)35-26(18-23-10-4-1-5-11-23)20-31(38)30(19-24-12-6-2-7-13-24)36-33(40)41-22-25-14-8-3-9-15-25/h1-17,21,26,30-31,37-38H,18-20,22H2,(H,35,39)(H,36,40)/t26-,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285903 (CHEMBL93589 | [(1S,3S,4S)-1-Benzyl-4-(2-chloro-4-h...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl)Cc1ccccc1 Show InChI InChI=1S/C30H35ClN2O5/c1-30(2,3)38-29(37)32-22(16-20-10-6-4-7-11-20)18-27(35)26(17-21-12-8-5-9-13-21)33-28(36)24-15-14-23(34)19-25(24)31/h4-15,19,22,26-27,34-35H,16-18H2,1-3H3,(H,32,37)(H,33,36)/t22-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062994 (((1S,3S,4S)-1-Benzyl-3-hydroxy-4-{2-[3-(2-isopropy...) Show SMILES CC(C)C(NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnc(s1)C(C)C Show InChI InChI=1S/C40H54N6O5S2/c1-25(2)35(45-39(49)46(7)22-31-24-52-38(42-31)27(5)6)36(48)44-33(19-29-16-12-9-13-17-29)34(47)20-30(18-28-14-10-8-11-15-28)43-40(50)51-23-32-21-41-37(53-32)26(3)4/h8-17,21,24-27,30,33-35,47H,18-20,22-23H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)/t30-,33-,34-,35?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062954 (((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{2-[3-isobutyl-3-...) Show SMILES CC(C)CN(Cc1csc(n1)C(C)C)C(=O)NCC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 Show InChI InChI=1S/C37H48N6O5S2/c1-25(2)20-43(21-30-23-49-35(41-30)26(3)4)36(46)39-19-34(45)40-29(15-27-11-7-5-8-12-27)17-33(44)32(16-28-13-9-6-10-14-28)42-37(47)48-22-31-18-38-24-50-31/h5-14,18,23-26,29,32-33,44H,15-17,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t29-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285910 (CHEMBL93718 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3-...) Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C31H38N2O5/c1-21-25(16-11-17-27(21)34)29(36)33-26(19-23-14-9-6-10-15-23)28(35)20-24(18-22-12-7-5-8-13-22)32-30(37)38-31(2,3)4/h5-17,24,26,28,34-35H,18-20H2,1-4H3,(H,32,37)(H,33,36)/t24-,26-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062969 (CHEMBL346943 | {(1S,3S,4S)-1-Benzyl-3-hydroxy-4-[2...) Show SMILES CC(C)C(NC(=O)OCc1nc(cs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 Show InChI InChI=1S/C36H45N5O6S2/c1-23(2)30-21-48-32(39-30)20-47-36(45)41-33(24(3)4)34(43)40-29(16-26-13-9-6-10-14-26)31(42)17-27(15-25-11-7-5-8-12-25)38-35(44)46-19-28-18-37-22-49-28/h5-14,18,21-24,27,29,31,33,42H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,43)(H,41,45)/t27-,29-,31-,33?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062941 (((1S,3S,4S)-1-Benzyl-4-{2-[3-cyclopropyl-3-(2-isop...) Show SMILES CC(C)C(NC(=O)N(Cc1csc(n1)C(C)C)C1CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 Show InChI InChI=1S/C39H50N6O5S2/c1-25(2)35(44-38(48)45(31-15-16-31)21-30-23-51-37(41-30)26(3)4)36(47)43-33(18-28-13-9-6-10-14-28)34(46)19-29(17-27-11-7-5-8-12-27)42-39(49)50-22-32-20-40-24-52-32/h5-14,20,23-26,29,31,33-35,46H,15-19,21-22H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t29-,33-,34-,35?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062939 (CHEMBL347824 | [(1S,2S,4S)-1-Benzyl-4-(2-{3-ethyl-...) Show SMILES CCN(CCc1csc(n1)C(C)C)C(=O)NC(C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 Show InChI InChI=1S/C37H48N6O5S2/c1-5-43(17-16-29-23-49-35(41-29)25(2)3)36(46)39-26(4)34(45)40-30(18-27-12-8-6-9-13-27)20-33(44)32(19-28-14-10-7-11-15-28)42-37(47)48-22-31-21-38-24-50-31/h6-15,21,23-26,30,32-33,44H,5,16-20,22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t26?,30-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285911 (CHEMBL90090 | [(1S,3S,4S)-4-(3-Amino-2-methyl-benz...) Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C31H39N3O4/c1-21-25(16-11-17-26(21)32)29(36)34-27(19-23-14-9-6-10-15-23)28(35)20-24(18-22-12-7-5-8-13-22)33-30(37)38-31(2,3)4/h5-17,24,27-28,35H,18-20,32H2,1-4H3,(H,33,37)(H,34,36)/t24-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285890 (CHEMBL93566 | [(1S,3S,4S)-4-(5-Amino-2-chloro-benz...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)ccc1Cl)Cc1ccccc1 Show InChI InChI=1S/C30H36ClN3O4/c1-30(2,3)38-29(37)33-23(16-20-10-6-4-7-11-20)19-27(35)26(17-21-12-8-5-9-13-21)34-28(36)24-18-22(32)14-15-25(24)31/h4-15,18,23,26-27,35H,16-17,19,32H2,1-3H3,(H,33,37)(H,34,36)/t23-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285913 (CHEMBL327611 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(4...) Show SMILES COc1cc(ccc1O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C31H38N2O6/c1-31(2,3)39-30(37)32-24(17-21-11-7-5-8-12-21)20-27(35)25(18-22-13-9-6-10-14-22)33-29(36)23-15-16-26(34)28(19-23)38-4/h5-16,19,24-25,27,34-35H,17-18,20H2,1-4H3,(H,32,37)(H,33,36)/t24-,25-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285905 (CHEMBL93540 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(4-...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1)Cc1ccccc1 Show InChI InChI=1S/C30H36N2O5/c1-30(2,3)37-29(36)31-24(18-21-10-6-4-7-11-21)20-27(34)26(19-22-12-8-5-9-13-22)32-28(35)23-14-16-25(33)17-15-23/h4-17,24,26-27,33-34H,18-20H2,1-3H3,(H,31,36)(H,32,35)/t24-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285900 (CHEMBL93481 | [(1S,3S,4S)-4-(4-Amino-2-chloro-benz...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1Cl)Cc1ccccc1 Show InChI InChI=1S/C30H36ClN3O4/c1-30(2,3)38-29(37)33-23(16-20-10-6-4-7-11-20)19-27(35)26(17-21-12-8-5-9-13-21)34-28(36)24-15-14-22(32)18-25(24)31/h4-15,18,23,26-27,35H,16-17,19,32H2,1-3H3,(H,33,37)(H,34,36)/t23-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285897 (CHEMBL273562 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)Cc1ccccc1 Show InChI InChI=1S/C30H36N2O5/c1-30(2,3)37-29(36)31-24(17-21-11-6-4-7-12-21)20-27(34)26(18-22-13-8-5-9-14-22)32-28(35)23-15-10-16-25(33)19-23/h4-16,19,24,26-27,33-34H,17-18,20H2,1-3H3,(H,31,36)(H,32,35)/t24-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285906 (CHEMBL328531 | [(1S,3S,4S)-1-Benzyl-4-(3,4-dihydro...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)Cc1ccccc1 Show InChI InChI=1S/C30H36N2O6/c1-30(2,3)38-29(37)31-23(16-20-10-6-4-7-11-20)19-26(34)24(17-21-12-8-5-9-13-21)32-28(36)22-14-15-25(33)27(35)18-22/h4-15,18,23-24,26,33-35H,16-17,19H2,1-3H3,(H,31,37)(H,32,36)/t23-,24-,26-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062925 (CHEMBL157673 | [(1S,2S,4S)-1-Benzyl-2-hydroxy-4-(2...) Show SMILES CCCN(CCc1csc(n1)C(C)C)C(=O)NC(C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 Show InChI InChI=1S/C38H50N6O5S2/c1-5-17-44(18-16-30-24-50-36(42-30)26(2)3)37(47)40-27(4)35(46)41-31(19-28-12-8-6-9-13-28)21-34(45)33(20-29-14-10-7-11-15-29)43-38(48)49-23-32-22-39-25-51-32/h6-15,22,24-27,31,33-34,45H,5,16-21,23H2,1-4H3,(H,40,47)(H,41,46)(H,43,48)/t27?,31-,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285899 (((1S,3S,4S)-4-Benzoylamino-1-benzyl-3-hydroxy-5-ph...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C30H36N2O4/c1-30(2,3)36-29(35)31-25(19-22-13-7-4-8-14-22)21-27(33)26(20-23-15-9-5-10-16-23)32-28(34)24-17-11-6-12-18-24/h4-18,25-27,33H,19-21H2,1-3H3,(H,31,35)(H,32,34)/t25-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM12210 ((2S)-N-[(2S,3R)-3-hydroxy-4-({4-[(1E)-(hydroxyimin...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(CN=O)cc1 |r| Show InChI InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,22-24,30-32,41H,15-21H2,1-5H3,(H,37,42)/t30-,31+,32-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	4.5	30
Abbott Laboratories					Assay Description HIV-1 protease inhibition was measured by a fluorescence assay using recombinant HIV-1 protease. The reactions were initiated by the addition of 1 nM...				Bioorg Med Chem Lett 15: 2275-8 (2005) Article DOI: 10.1016/j.bmcl.2005.03.008 BindingDB Entry DOI: 10.7270/Q2SQ8XNQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285889 (((1S,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino-3-...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 Show InChI InChI=1S/C28H40N2O5/c1-27(2,3)34-25(32)29-22(17-20-13-9-7-10-14-20)19-24(31)23(18-21-15-11-8-12-16-21)30-26(33)35-28(4,5)6/h7-16,22-24,31H,17-19H2,1-6H3,(H,29,32)(H,30,33)/t22-,23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285907 (CHEMBL93323 | [(1S,3S,4S)-4-(3-Amino-2-chloro-benz...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1Cl)Cc1ccccc1 Show InChI InChI=1S/C30H36ClN3O4/c1-30(2,3)38-29(37)33-22(17-20-11-6-4-7-12-20)19-26(35)25(18-21-13-8-5-9-14-21)34-28(36)23-15-10-16-24(32)27(23)31/h4-16,22,25-26,35H,17-19,32H2,1-3H3,(H,33,37)(H,34,36)/t22-,25-,26-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285892 (((1S,3S,4S)-1-Benzyl-4-benzyloxycarbonylamino-3-hy...) Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C34H36N2O5/c37-32(31(22-27-15-7-2-8-16-27)36-34(39)41-25-29-19-11-4-12-20-29)23-30(21-26-13-5-1-6-14-26)35-33(38)40-24-28-17-9-3-10-18-28/h1-20,30-32,37H,21-25H2,(H,35,38)(H,36,39)/t30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285915 (CHEMBL91657 | [(1S,2S,4S)-4-(4-Amino-2-chloro-benz...) Show SMILES Nc1ccc(C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)Cc2ccccc2)c(Cl)c1 Show InChI InChI=1S/C33H34ClN3O4/c34-29-20-26(35)16-17-28(29)32(39)36-27(18-23-10-4-1-5-11-23)21-31(38)30(19-24-12-6-2-7-13-24)37-33(40)41-22-25-14-8-3-9-15-25/h1-17,20,27,30-31,38H,18-19,21-22,35H2,(H,36,39)(H,37,40)/t27-,30-,31-/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 purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285891 (CHEMBL441065 | [(1S,3S,4S)-4-(4-Amino-3-methoxy-be...) Show SMILES COc1cc(ccc1N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)33-24(17-21-11-7-5-8-12-21)20-27(35)26(18-22-13-9-6-10-14-22)34-29(36)23-15-16-25(32)28(19-23)38-4/h5-16,19,24,26-27,35H,17-18,20,32H2,1-4H3,(H,33,37)(H,34,36)/t24-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285908 (CHEMBL90139 | [(1S,3S,4S)-4-(3-Amino-4-hydroxy-ben...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(N)c1)Cc1ccccc1 Show InChI InChI=1S/C30H37N3O5/c1-30(2,3)38-29(37)32-23(16-20-10-6-4-7-11-20)19-27(35)25(17-21-12-8-5-9-13-21)33-28(36)22-14-15-26(34)24(31)18-22/h4-15,18,23,25,27,34-35H,16-17,19,31H2,1-3H3,(H,32,37)(H,33,36)/t23-,25-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50063021 (((1S,3S,4S)-1-Benzyl-4-{2-[3-cyclopropyl-3-(2-isop...) Show SMILES CC(C)c1nc(CN(C2CC2)C(=O)NC(C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1 Show InChI InChI=1S/C37H46N6O5S2/c1-24(2)35-40-29(22-49-35)20-43(30-14-15-30)36(46)39-25(3)34(45)42-32(17-27-12-8-5-9-13-27)33(44)18-28(16-26-10-6-4-7-11-26)41-37(47)48-21-31-19-38-23-50-31/h4-13,19,22-25,28,30,32-33,44H,14-18,20-21H2,1-3H3,(H,39,46)(H,41,47)(H,42,45)/t25?,28-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285893 (CHEMBL90699 | [(1S,3S,4S)-1-Benzyl-4-(3,4-diamino-...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c(N)c1)Cc1ccccc1 Show InChI InChI=1S/C30H38N4O4/c1-30(2,3)38-29(37)33-23(16-20-10-6-4-7-11-20)19-27(35)26(17-21-12-8-5-9-13-21)34-28(36)22-14-15-24(31)25(32)18-22/h4-15,18,23,26-27,35H,16-17,19,31-32H2,1-3H3,(H,33,37)(H,34,36)/t23-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285909 (CHEMBL91443 | [(1S,3S,4S)-4-(4-Amino-3-hydroxy-ben...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c(O)c1)Cc1ccccc1 Show InChI InChI=1S/C30H37N3O5/c1-30(2,3)38-29(37)32-23(16-20-10-6-4-7-11-20)19-27(35)25(17-21-12-8-5-9-13-21)33-28(36)22-14-15-24(31)26(34)18-22/h4-15,18,23,25,27,34-35H,16-17,19,31H2,1-3H3,(H,32,37)(H,33,36)/t23-,25-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285904 (CHEMBL191849 | [(1S,2S,4S)-4-(4-Amino-3-methoxy-be...) Show SMILES COc1cc(ccc1N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C34H37N3O5/c1-41-32-21-27(17-18-29(32)35)33(39)36-28(19-24-11-5-2-6-12-24)22-31(38)30(20-25-13-7-3-8-14-25)37-34(40)42-23-26-15-9-4-10-16-26/h2-18,21,28,30-31,38H,19-20,22-23,35H2,1H3,(H,36,39)(H,37,40)/t28-,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285898 (CHEMBL91601 | [(1S,3S,4S)-1-Benzyl-4-(2-chloro-5-h...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)ccc1Cl)Cc1ccccc1 Show InChI InChI=1S/C30H35ClN2O5/c1-30(2,3)38-29(37)32-22(16-20-10-6-4-7-11-20)18-27(35)26(17-21-12-8-5-9-13-21)33-28(36)24-19-23(34)14-15-25(24)31/h4-15,19,22,26-27,34-35H,16-18H2,1-3H3,(H,32,37)(H,33,36)/t22-,26-,27-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50062933 (((1S,2S,4S)-1-Benzyl-4-{3-[3-cyclopropyl-3-(2-isop...) Show SMILES CC(C)c1nc(CN(C2CC2)C(=O)NCCC(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-41-29(23-49-35)21-43(30-13-14-30)36(46)39-16-15-34(45)40-28(17-26-9-5-3-6-10-26)19-33(44)32(18-27-11-7-4-8-12-27)42-37(47)48-22-31-20-38-24-50-31/h3-12,20,23-25,28,30,32-33,44H,13-19,21-22H2,1-2H3,(H,39,46)(H,40,45)(H,42,47)/t28-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratory Curated by ChEMBL					Assay Description Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate				J Med Chem 41: 602-17 (1998) Article DOI: 10.1021/jm970636+ BindingDB Entry DOI: 10.7270/Q2N58KGK
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50250183 (CHEMBL503188 | N-{3-[(4S)-4-Benzylamino-1-hydroxy-...) Show SMILES CC(C)CC[C@@]1(NCc2ccccc2)C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)c2ccccc12 |r,t:18| Show InChI InChI=1S/C30H32N4O6S2/c1-19(2)15-16-30(31-18-20-9-5-4-6-10-20)23-12-8-7-11-22(23)27(35)26(28(30)36)29-32-24-14-13-21(33-41(3,37)38)17-25(24)42(39,40)34-29/h4-14,17,19,26,31,33H,15-16,18H2,1-3H3,(H,32,34)/t26?,30-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV1b Con1 NS5B assessed as [3H]UTP incorporation into RNA by scintillation counting				J Med Chem 52: 3174-83 (2009) Article DOI: 10.1021/jm801485z BindingDB Entry DOI: 10.7270/Q2ZW1MV9
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM12209 ((2S)-N-[(2S,3R)-3-hydroxy-4-{[4-(hydroxymethyl)ben...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C34H47N5O6S2/c1-23(2)18-38(47(44,45)29-13-11-27(21-40)12-14-29)20-31(41)30(17-26-9-7-6-8-10-26)36-33(42)32(24(3)4)39-16-15-37(34(39)43)19-28-22-46-25(5)35-28/h6-14,22-24,30-32,40-41H,15-21H2,1-5H3,(H,36,42)/t30-,31+,32-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	4.5	30
Abbott Laboratories					Assay Description HIV-1 protease inhibition was measured by a fluorescence assay using recombinant HIV-1 protease. The reactions were initiated by the addition of 1 nM...				Bioorg Med Chem Lett 15: 2275-8 (2005) Article DOI: 10.1016/j.bmcl.2005.03.008 BindingDB Entry DOI: 10.7270/Q2SQ8XNQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM12213 ((2S)-N-[(2S,3R)-3-hydroxy-4-({3-[(1E)-(hydroxyimin...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1cccc(CN=O)c1 |r| Show InChI InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-9-12-27(16-29)18-35-44)21-31(41)30(17-26-10-7-6-8-11-26)37-33(42)32(24(3)4)40-15-14-38(34(40)43)20-28-22-47-25(5)36-28/h6-13,16,22-24,30-32,41H,14-15,17-21H2,1-5H3,(H,37,42)/t30-,31+,32-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	4.5	30
Abbott Laboratories					Assay Description HIV-1 protease inhibition was measured by a fluorescence assay using recombinant HIV-1 protease. The reactions were initiated by the addition of 1 nM...				Bioorg Med Chem Lett 15: 2275-8 (2005) Article DOI: 10.1016/j.bmcl.2005.03.008 BindingDB Entry DOI: 10.7270/Q2SQ8XNQ
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50249586 (CHEMBL504729 | N-{3-[4-[(2,6-Dimethylbenzyl)amino]...) Show SMILES Cc1cccc(C)c1CNC1(CCC(C)(C)C)C(=O)C(C(=O)c2ccccc12)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |t:31| Show InChI InChI=1S/C33H38N4O6S2/c1-20-10-9-11-21(2)24(20)19-34-33(17-16-32(3,4)5)25-13-8-7-12-23(25)29(38)28(30(33)39)31-35-26-15-14-22(36-44(6,40)41)18-27(26)45(42,43)37-31/h7-15,18,28,34,36H,16-17,19H2,1-6H3,(H,35,37)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV1b Con1 NS5B assessed as [3H]UTP incorporation into RNA by scintillation counting				J Med Chem 52: 3174-83 (2009) Article DOI: 10.1021/jm801485z BindingDB Entry DOI: 10.7270/Q2ZW1MV9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285896 (CHEMBL90510 | [(1S,2S,4S)-4-(4-Amino-3-hydroxy-ben...) Show SMILES Nc1ccc(cc1O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C33H35N3O5/c34-28-17-16-26(20-30(28)37)32(39)35-27(18-23-10-4-1-5-11-23)21-31(38)29(19-24-12-6-2-7-13-24)36-33(40)41-22-25-14-8-3-9-15-25/h1-17,20,27,29,31,37-38H,18-19,21-22,34H2,(H,35,39)(H,36,40)/t27-,29-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285894 (CHEMBL541982 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3...) Show SMILES COc1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C31H38N2O5/c1-31(2,3)38-30(36)32-25(18-22-12-7-5-8-13-22)21-28(34)27(19-23-14-9-6-10-15-23)33-29(35)24-16-11-17-26(20-24)37-4/h5-17,20,25,27-28,34H,18-19,21H2,1-4H3,(H,32,36)(H,33,35)/t25-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM12198 ((2S)-N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C33H46N6O5S2/c1-22(2)18-38(46(43,44)28-13-11-26(34)12-14-28)20-30(40)29(17-25-9-7-6-8-10-25)36-32(41)31(23(3)4)39-16-15-37(33(39)42)19-27-21-45-24(5)35-27/h6-14,21-23,29-31,40H,15-20,34H2,1-5H3,(H,36,41)/t29-,30+,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	4.5	30
Abbott Laboratories					Assay Description HIV-1 protease inhibition was measured by a fluorescence assay using recombinant HIV-1 protease. The reactions were initiated by the addition of 1 nM...				Bioorg Med Chem Lett 15: 2275-8 (2005) Article DOI: 10.1016/j.bmcl.2005.03.008 BindingDB Entry DOI: 10.7270/Q2SQ8XNQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285888 (((1S,2S,4S)-4-Benzoylamino-1-benzyl-2-hydroxy-5-ph...) Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C33H34N2O4/c36-31(23-29(21-25-13-5-1-6-14-25)34-32(37)28-19-11-4-12-20-28)30(22-26-15-7-2-8-16-26)35-33(38)39-24-27-17-9-3-10-18-27/h1-20,29-31,36H,21-24H2,(H,34,37)(H,35,38)/t29-,30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50285902 (CHEMBL93120 | [(1S,3S,4S)-4-(3-Amino-2,6-dichloro-...) Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(N)c1Cl)Cc1ccccc1 Show InChI InChI=1S/C30H35Cl2N3O4/c1-30(2,3)39-29(38)34-21(16-19-10-6-4-7-11-19)18-25(36)24(17-20-12-8-5-9-13-20)35-28(37)26-22(31)14-15-23(33)27(26)32/h4-15,21,24-25,36H,16-18,33H2,1-3H3,(H,34,38)(H,35,37)/t21-,24-,25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV protease				Bioorg Med Chem Lett 5: 2725-2728 (1995) Article DOI: 10.1016/0960-894X(95)00462-3 BindingDB Entry DOI: 10.7270/Q26973JN
					More data for this Ligand-Target Pair

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