Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for entry = 50011719   

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)	BDBM50219019 (CHEMBL422323) Show SMILES Cn1nc(cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)s1)C(F)(F)F Show InChI InChI=1S/C40H49F3N6O4S/c1-39(2,3)45-38(53)32-24-48(23-29-14-15-34(54-29)31-21-35(40(41,42)43)46-47(31)4)16-17-49(32)22-28(50)19-27(18-25-10-6-5-7-11-25)37(52)44-36-30-13-9-8-12-26(30)20-33(36)51/h5-15,21,27-28,32-33,36,50-51H,16-20,22-24H2,1-4H3,(H,44,52)(H,45,53)/t27-,28+,32+,33-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50219021 (CHEMBL1203459) Show SMILES Cl.CN(C)c1ccc2cc(ccc2n1)S(=O)(=O)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](C1)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C41H52N6O6S.ClH/c1-41(2,3)44-40(51)35-26-47(54(52,53)32-16-17-34-29(23-32)15-18-37(42-34)45(4)5)20-19-46(35)25-31(48)22-30(21-27-11-7-6-8-12-27)39(50)43-38-33-14-10-9-13-28(33)24-36(38)49;/h6-18,23,30-31,35-36,38,48-49H,19-22,24-26H2,1-5H3,(H,43,50)(H,44,51);1H/t30-,31+,35+,36-,38+;/m1./s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50219020 (CHEMBL421786) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109710 ((S)-4-(2-Dimethylamino-quinoline-7-sulfonyl)-1-[(2...) Show SMILES CN(C)c1ccc2ccc(cc2n1)S(=O)(=O)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2[C@H](O)Cc3ccccc23)[C@@H](C1)C(=O)NC(C)(C)C Show InChI InChI=1S/C41H52N6O6S/c1-41(2,3)44-40(51)35-26-47(54(52,53)32-17-15-28-16-18-37(45(4)5)42-34(28)24-32)20-19-46(35)25-31(48)22-30(21-27-11-7-6-8-12-27)39(50)43-38-33-14-10-9-13-29(33)23-36(38)49/h6-18,24,30-31,35-36,38,48-49H,19-23,25-26H2,1-5H3,(H,43,50)(H,44,51)/t30-,31+,35+,36-,38?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109714 ((S)-4-Benzofuran-2-ylmethyl-1-[(2S,4R)-2-hydroxy-4...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109714 ((S)-4-Benzofuran-2-ylmethyl-1-[(2S,4R)-2-hydroxy-4...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109706 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1nc(cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)s1)C(F)(F)F Show InChI InChI=1S/C40H49F3N6O4S/c1-39(2,3)45-38(53)32-24-48(23-29-14-15-34(54-29)31-21-35(40(41,42)43)46-47(31)4)16-17-49(32)22-28(50)19-27(18-25-10-6-5-7-11-25)37(52)44-36-30-13-9-8-12-26(30)20-33(36)51/h5-15,21,27-28,32-33,36,50-51H,16-20,22-24H2,1-4H3,(H,44,52)(H,45,53)/t27-,28+,32+,33-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50219021 (CHEMBL1203459) Show SMILES Cl.CN(C)c1ccc2cc(ccc2n1)S(=O)(=O)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](C1)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C41H52N6O6S.ClH/c1-41(2,3)44-40(51)35-26-47(54(52,53)32-16-17-34-29(23-32)15-18-37(42-34)45(4)5)20-19-46(35)25-31(48)22-30(21-27-11-7-6-8-12-27)39(50)43-38-33-14-10-9-13-28(33)24-36(38)49;/h6-18,23,30-31,35-36,38,48-49H,19-22,24-26H2,1-5H3,(H,43,50)(H,44,51);1H/t30-,31+,35+,36-,38+;/m1./s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109706 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1nc(cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)s1)C(F)(F)F Show InChI InChI=1S/C40H49F3N6O4S/c1-39(2,3)45-38(53)32-24-48(23-29-14-15-34(54-29)31-21-35(40(41,42)43)46-47(31)4)16-17-49(32)22-28(50)19-27(18-25-10-6-5-7-11-25)37(52)44-36-30-13-9-8-12-26(30)20-33(36)51/h5-15,21,27-28,32-33,36,50-51H,16-20,22-24H2,1-4H3,(H,44,52)(H,45,53)/t27-,28+,32+,33-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50219019 (CHEMBL422323) Show SMILES Cn1nc(cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)s1)C(F)(F)F Show InChI InChI=1S/C40H49F3N6O4S/c1-39(2,3)45-38(53)32-24-48(23-29-14-15-34(54-29)31-21-35(40(41,42)43)46-47(31)4)16-17-49(32)22-28(50)19-27(18-25-10-6-5-7-11-25)37(52)44-36-30-13-9-8-12-26(30)20-33(36)51/h5-15,21,27-28,32-33,36,50-51H,16-20,22-24H2,1-4H3,(H,44,52)(H,45,53)/t27-,28+,32+,33-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50219020 (CHEMBL421786) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	<0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109705 ((S)-4-(5-Fluoro-benzofuran-2-ylmethyl)-1-[(2S,4R)-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(F)ccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C39H47FN4O5/c1-39(2,3)42-38(48)33-24-43(23-31-20-27-18-29(40)13-14-35(27)49-31)15-16-44(33)22-30(45)19-28(17-25-9-5-4-6-10-25)37(47)41-36-32-12-8-7-11-26(32)21-34(36)46/h4-14,18,20,28,30,33-34,36,45-46H,15-17,19,21-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,30+,33+,34-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109708 ((S)-4-Benzooxazol-2-ylmethyl-1-[(2S,4R)-2-hydroxy-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O5/c1-38(2,3)41-37(47)31-23-42(24-34-39-30-15-9-10-16-33(30)48-34)17-18-43(31)22-28(44)20-27(19-25-11-5-4-6-12-25)36(46)40-35-29-14-8-7-13-26(29)21-32(35)45/h4-16,27-28,31-32,35,44-45H,17-24H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,31+,32-,35?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109708 ((S)-4-Benzooxazol-2-ylmethyl-1-[(2S,4R)-2-hydroxy-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O5/c1-38(2,3)41-37(47)31-23-42(24-34-39-30-15-9-10-16-33(30)48-34)17-18-43(31)22-28(44)20-27(19-25-11-5-4-6-12-25)36(46)40-35-29-14-8-7-13-26(29)21-32(35)45/h4-16,27-28,31-32,35,44-45H,17-24H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,31+,32-,35?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109709 ((S)-4-Benzo[d]isoxazol-3-ylmethyl-1-[(2S,4R)-2-hyd...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2noc3ccccc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O5/c1-38(2,3)40-37(47)32-24-42(23-31-30-15-9-10-16-34(30)48-41-31)17-18-43(32)22-28(44)20-27(19-25-11-5-4-6-12-25)36(46)39-35-29-14-8-7-13-26(29)21-33(35)45/h4-16,27-28,32-33,35,44-45H,17-24H2,1-3H3,(H,39,46)(H,40,47)/t27-,28+,32+,33-,35?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109712 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109712 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109710 ((S)-4-(2-Dimethylamino-quinoline-7-sulfonyl)-1-[(2...) Show SMILES CN(C)c1ccc2ccc(cc2n1)S(=O)(=O)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2[C@H](O)Cc3ccccc23)[C@@H](C1)C(=O)NC(C)(C)C Show InChI InChI=1S/C41H52N6O6S/c1-41(2,3)44-40(51)35-26-47(54(52,53)32-17-15-28-16-18-37(45(4)5)42-34(28)24-32)20-19-46(35)25-31(48)22-30(21-27-11-7-6-8-12-27)39(50)43-38-33-14-10-9-13-29(33)23-36(38)49/h6-18,24,30-31,35-36,38,48-49H,19-23,25-26H2,1-5H3,(H,43,50)(H,44,51)/t30-,31+,35+,36-,38?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109698 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)ccc1=O Show InChI InChI=1S/C37H49N5O5/c1-37(2,3)39-36(47)31-24-41(22-26-14-15-33(45)40(4)21-26)16-17-42(31)23-29(43)19-28(18-25-10-6-5-7-11-25)35(46)38-34-30-13-9-8-12-27(30)20-32(34)44/h5-15,21,28-29,31-32,34,43-44H,16-20,22-24H2,1-4H3,(H,38,46)(H,39,47)/t28-,29+,31+,32-,34?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109711 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)c2ccccc12 Show InChI InChI=1S/C40H51N5O4/c1-40(2,3)42-39(49)35-26-44(24-30-23-43(4)34-17-11-10-15-32(30)34)18-19-45(35)25-31(46)21-29(20-27-12-6-5-7-13-27)38(48)41-37-33-16-9-8-14-28(33)22-36(37)47/h5-17,23,29,31,35-37,46-47H,18-22,24-26H2,1-4H3,(H,41,48)(H,42,49)/t29-,31+,35+,36-,37?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109699 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC1=CSC2C(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4[C@H](O)Cc5ccccc45)[C@@H](C3)C(=O)NC(C)(C)C)N=CN12 |c:49,t:1| Show InChI InChI=1S/C37H50N6O4S/c1-24-22-48-36-30(38-23-43(24)36)20-41-14-15-42(31(21-41)35(47)40-37(2,3)4)19-28(44)17-27(16-25-10-6-5-7-11-25)34(46)39-33-29-13-9-8-12-26(29)18-32(33)45/h5-13,22-23,27-28,30-33,36,44-45H,14-21H2,1-4H3,(H,39,46)(H,40,47)/t27-,28+,30?,31+,32-,33?,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109703 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CC2(CC2)c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H52N4O4/c1-39(2,3)42-38(48)34-26-43(27-40(18-19-40)31-15-8-5-9-16-31)20-21-44(34)25-32(45)23-30(22-28-12-6-4-7-13-28)37(47)41-36-33-17-11-10-14-29(33)24-35(36)46/h4-17,30,32,34-36,45-46H,18-27H2,1-3H3,(H,41,47)(H,42,48)/t30-,32+,34+,35-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109701 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCCC(F)(F)F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C34H47F3N4O4/c1-33(2,3)39-32(45)28-22-40(15-9-14-34(35,36)37)16-17-41(28)21-26(42)19-25(18-23-10-5-4-6-11-23)31(44)38-30-27-13-8-7-12-24(27)20-29(30)43/h4-8,10-13,25-26,28-30,42-43H,9,14-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,28+,29-,30?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109713 (CHEMBL405134 | [1-(3-{(S)-3-tert-Butylcarbamoyl-4-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(c2)C(C)(C)NC(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C45H63N5O6/c1-43(2,3)47-41(54)37-29-49(27-31-17-14-19-34(24-31)45(7,8)48-42(55)56-44(4,5)6)21-22-50(37)28-35(51)25-33(23-30-15-10-9-11-16-30)40(53)46-39-36-20-13-12-18-32(36)26-38(39)52/h9-20,24,33,35,37-39,51-52H,21-23,25-29H2,1-8H3,(H,46,53)(H,47,54)(H,48,55)/t33-,35+,37+,38-,39?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested in vitro for potential potency against PI-resistant HIV virus by A-44 mutant enzyme variant				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109705 ((S)-4-(5-Fluoro-benzofuran-2-ylmethyl)-1-[(2S,4R)-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(F)ccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C39H47FN4O5/c1-39(2,3)42-38(48)33-24-43(23-31-20-27-18-29(40)13-14-35(27)49-31)15-16-44(33)22-30(45)19-28(17-25-9-5-4-6-10-25)37(47)41-36-32-12-8-7-11-26(32)21-34(36)46/h4-14,18,20,28,30,33-34,36,45-46H,15-17,19,21-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,30+,33+,34-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109704 ((S)-4-Benzothiazol-2-ylmethyl-1-[(2S,4R)-2-hydroxy...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O4S/c1-38(2,3)41-37(47)31-23-42(24-34-39-30-15-9-10-16-33(30)48-34)17-18-43(31)22-28(44)20-27(19-25-11-5-4-6-12-25)36(46)40-35-29-14-8-7-13-26(29)21-32(35)45/h4-16,27-28,31-32,35,44-45H,17-24H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,31+,32-,35?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	71.7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109704 ((S)-4-Benzothiazol-2-ylmethyl-1-[(2S,4R)-2-hydroxy...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O4S/c1-38(2,3)41-37(47)31-23-42(24-34-39-30-15-9-10-16-33(30)48-34)17-18-43(31)22-28(44)20-27(19-25-11-5-4-6-12-25)36(46)40-35-29-14-8-7-13-26(29)21-32(35)45/h4-16,27-28,31-32,35,44-45H,17-24H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,31+,32-,35?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109709 ((S)-4-Benzo[d]isoxazol-3-ylmethyl-1-[(2S,4R)-2-hyd...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2noc3ccccc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O5/c1-38(2,3)40-37(47)32-24-42(23-31-30-15-9-10-16-34(30)48-41-31)17-18-43(32)22-28(44)20-27(19-25-11-5-4-6-12-25)36(46)39-35-29-14-8-7-13-26(29)21-33(35)45/h4-16,27-28,32-33,35,44-45H,17-24H2,1-3H3,(H,39,46)(H,40,47)/t27-,28+,32+,33-,35?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109698 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)ccc1=O Show InChI InChI=1S/C37H49N5O5/c1-37(2,3)39-36(47)31-24-41(22-26-14-15-33(45)40(4)21-26)16-17-42(31)23-29(43)19-28(18-25-10-6-5-7-11-25)35(46)38-34-30-13-9-8-12-27(30)20-32(34)44/h5-15,21,28-29,31-32,34,43-44H,16-20,22-24H2,1-4H3,(H,38,46)(H,39,47)/t28-,29+,31+,32-,34?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	131	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109703 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CC2(CC2)c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H52N4O4/c1-39(2,3)42-38(48)34-26-43(27-40(18-19-40)31-15-8-5-9-16-31)20-21-44(34)25-32(45)23-30(22-28-12-6-4-7-13-28)37(47)41-36-33-17-11-10-14-29(33)24-35(36)46/h4-17,30,32,34-36,45-46H,18-27H2,1-3H3,(H,41,47)(H,42,48)/t30-,32+,34+,35-,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	257	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109711 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)c2ccccc12 Show InChI InChI=1S/C40H51N5O4/c1-40(2,3)42-39(49)35-26-44(24-30-23-43(4)34-17-11-10-15-32(30)34)18-19-45(35)25-31(46)21-29(20-27-12-6-5-7-13-27)38(48)41-37-33-16-9-8-14-28(33)22-36(37)47/h5-17,23,29,31,35-37,46-47H,18-22,24-26H2,1-4H3,(H,41,48)(H,42,49)/t29-,31+,35+,36-,37?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	332	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109699 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC1=CSC2C(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4[C@H](O)Cc5ccccc45)[C@@H](C3)C(=O)NC(C)(C)C)N=CN12 |c:49,t:1| Show InChI InChI=1S/C37H50N6O4S/c1-24-22-48-36-30(38-23-43(24)36)20-41-14-15-42(31(21-41)35(47)40-37(2,3)4)19-28(44)17-27(16-25-10-6-5-7-11-25)34(46)39-33-29-13-9-8-12-26(29)18-32(33)45/h5-13,22-23,27-28,30-33,36,44-45H,14-21H2,1-4H3,(H,39,46)(H,40,47)/t27-,28+,30?,31+,32-,33?,36?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	378	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109713 (CHEMBL405134 | [1-(3-{(S)-3-tert-Butylcarbamoyl-4-...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(c2)C(C)(C)NC(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C45H63N5O6/c1-43(2,3)47-41(54)37-29-49(27-31-17-14-19-34(24-31)45(7,8)48-42(55)56-44(4,5)6)21-22-50(37)28-35(51)25-33(23-30-15-10-9-11-16-30)40(53)46-39-36-20-13-12-18-32(36)26-38(39)52/h9-20,24,33,35,37-39,51-52H,21-23,25-29H2,1-8H3,(H,46,53)(H,47,54)(H,48,55)/t33-,35+,37+,38-,39?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	392	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against wild type HIV-1 protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50109701 ((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCCC(F)(F)F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C34H47F3N4O4/c1-33(2,3)39-32(45)28-22-40(15-9-14-34(35,36)37)16-17-41(28)21-26(42)19-25(18-23-10-5-4-6-11-23)31(44)38-30-27-13-8-7-12-24(27)20-29(30)43/h4-8,10-13,25-26,28-30,42-43H,9,14-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,28+,29-,30?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	568	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease				Bioorg Med Chem Lett 12: 529-32 (2002) BindingDB Entry DOI: 10.7270/Q2348JPJ
					More data for this Ligand-Target Pair