Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'kovela' and Initial = 's'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528147 (CHEMBL4514504) Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8| Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26+,27-,28?,29?,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528152 (CHEMBL4532946) Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8| Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457611 (CHEMBL4214453) Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc4nc(NC5CC5)sc4c1)[C@]23[H] |r| Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457604 (CHEMBL4213229) Show SMILES [H][C@@]12CO[C@@]3([H])OC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r| Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528144 (CHEMBL4435411) Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8| Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26+,27-,29?,30?,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528145 (CHEMBL4586218) Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26-,27+,28-,29?,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528154 (CHEMBL4545005) Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:4.6:8,13:11:4.6:8,THB:3:4:1.11.12:8| Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27?,28?,29-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520752 (CHEMBL4474261) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528150 (CHEMBL4449179) Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8| Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457612 (CHEMBL4218164) Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@]23[H] |r| Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26+,27-,28-,29+,30+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457608 (CHEMBL4211505) Show SMILES [H][C@]12OCC3C[C@H](OC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)[C@]([H])(CCO1)[C@]23[H] |r| Show InChI InChI=1S/C34H44N4O7S2/c1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32/h3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40)/t22?,25-,27-,28+,29-,31+,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457610 (CHEMBL4207145) Show SMILES [H][C@]12OCC3C[C@H](OC(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)[C@]([H])(CCO1)[C@]23[H] |r| Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25-,27-,28+,29-,31+,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay				Bioorg Med Chem Lett 29: 2565-2570 (2019) Article DOI: 10.1016/j.bmcl.2019.08.006 BindingDB Entry DOI: 10.7270/Q2JM2F1C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561628 (CHEMBL4800615) Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528151 (CHEMBL4533315) Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26-,27+,28-,29?,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528146 (CHEMBL4437746) Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26-,27+,28-,29?,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561630 (CHEMBL4743665) Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:7:6:48.49.1:46,2:1:6.4:46,THB:3:4:48.49.1:46| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561627 (CHEMBL4744116) Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528148 (CHEMBL4469549) Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28?,29-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528155 (CHEMBL4460799) Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26-,27+,28-,29?,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457613 (CHEMBL4205056) Show SMILES [H][C@@]12CO[C@@]3([H])OCC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r| Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26-,27+,28-,29+,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528149 (CHEMBL4568050) Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 |r| Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26-,27+,29-,30?,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457605 (CHEMBL4210992) Show SMILES [H][C@]12CO[C@]3([H])OC[C@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@]23[H] |r| Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27+,28+,29-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457603 (CHEMBL4217920) Show SMILES [H][C@@]12CO[C@@]3([H])O[C@H](C)C[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r| Show InChI InChI=1S/C32H44N2O8S/c1-20(2)17-34(43(37,38)25-12-10-24(39-4)11-13-25)18-28(35)27(15-22-8-6-5-7-9-22)33-32(36)42-29-16-23-19-40-31-30(23)26(29)14-21(3)41-31/h5-13,20-21,23,26-31,35H,14-19H2,1-4H3,(H,33,36)/t21-,23+,26+,27+,28-,29+,30-,31+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50528153 (CHEMBL4592624) Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8| Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26+,27-,28?,29?,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 63: 4867-4879 (2020) Article DOI: 10.1021/acs.jmedchem.0c00202 BindingDB Entry DOI: 10.7270/Q20V8H82
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520751 (CHEMBL4473891) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](N)c2c1 |r| Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561629 (CHEMBL4740468) Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:2:1:6.4:44,7:6:46.47.1:44,THB:3:4:46.47.1:44| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457602 (CHEMBL4214741) Show SMILES [H][C@@]12CO[C@@]3([H])O[C@H](COC)C[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r| Show InChI InChI=1S/C33H46N2O9S/c1-21(2)17-35(45(38,39)26-12-10-24(41-4)11-13-26)18-29(36)28(14-22-8-6-5-7-9-22)34-33(37)44-30-15-23-19-42-32-31(23)27(30)16-25(43-32)20-40-3/h5-13,21,23,25,27-32,36H,14-20H2,1-4H3,(H,34,37)/t23-,25-,27-,28-,29+,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520749 (CHEMBL4459250) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31+,32-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520742 (CHEMBL4526105) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32-,33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561623 (CHEMBL256107 | GRL-0026A) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520745 (CHEMBL4444395) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32-,33+,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520747 (CHEMBL4532723) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2SCC[C@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457606 (CHEMBL4215950) Show SMILES [H][C@@]12CO[C@@]3([H])CCC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r| Show InChI InChI=1S/C32H44N2O7S/c1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t23-,26-,27-,28+,29-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457609 (CHEMBL4218875) Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc4nc(NC5CC5)sc4c1)[C@]23[H] |r| Show InChI InChI=1S/C34H44N4O7S2/c1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32/h3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40)/t22-,25-,27+,28-,29-,31+,32+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50522184 (CHEMBL4444017) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N(C)[C@@H]2CCOC2)c(=O)c1=O |r| Show InChI InChI=1S/C30H39N3O7S/c1-20(2)17-33(41(37,38)24-12-10-23(39-4)11-13-24)18-26(34)25(16-21-8-6-5-7-9-21)31-27-28(30(36)29(27)35)32(3)22-14-15-40-19-22/h5-13,20,22,25-26,31,34H,14-19H2,1-4H3/t22-,25+,26-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay				Bioorg Med Chem Lett 29: 2565-2570 (2019) Article DOI: 10.1016/j.bmcl.2019.08.006 BindingDB Entry DOI: 10.7270/Q2JM2F1C
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520750 (CHEMBL4452621) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@@H](N)c2c1 |r| Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29+,30+,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561626 (CHEMBL4763723) Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520743 (CHEMBL4444545) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50522181 (CHEMBL4456725) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r| Show InChI InChI=1S/C32H41N3O8S/c1-20(2)17-35(44(39,40)23-12-10-22(41-4)11-13-23)18-27(36)25(16-21-8-6-5-7-9-21)33-28-29(31(38)30(28)37)34(3)26-19-43-32-24(26)14-15-42-32/h5-13,20,24-27,32-33,36H,14-19H2,1-4H3/t24-,25-,26-,27+,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay				Bioorg Med Chem Lett 29: 2565-2570 (2019) Article DOI: 10.1016/j.bmcl.2019.08.006 BindingDB Entry DOI: 10.7270/Q2JM2F1C
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50457607 (CHEMBL4206617) Show SMILES [H][C@]12CO[C@]3([H])CCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@]23[H] |r| Show InChI InChI=1S/C32H44N2O7S/c1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t23-,26-,27+,28-,29-,30-,31+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...				J Med Chem 61: 4561-4577 (2018) Article DOI: 10.1021/acs.jmedchem.8b00298 BindingDB Entry DOI: 10.7270/Q2445Q35
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50522183 (CHEMBL4467544) Show SMILES [H][C@]12CCO[C@@]1([H])OC[C@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r| Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24+,25-,26-,31+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay				Bioorg Med Chem Lett 29: 2565-2570 (2019) Article DOI: 10.1016/j.bmcl.2019.08.006 BindingDB Entry DOI: 10.7270/Q2JM2F1C
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520746 (CHEMBL4569180) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@@H](N)CCS2(=O)=O |r| Show InChI InChI=1S/C31H39N3O7S2/c1-21(2)19-34(43(39,40)25-12-10-24(41-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-42(30,37)38/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520744 (CHEMBL4444772) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@H](O)CC[C@H](N)c2c1 |r| Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29-,30+,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561624 (CHEMBL4764958) Show SMILES [H][C@]12OCC[C@@]1([H])[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CO2 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520748 (CHEMBL4588251) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](N)CCS2(=O)=O |r| Show InChI InChI=1S/C31H39N3O7S2/c1-21(2)19-34(43(39,40)25-12-10-24(41-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-42(30,37)38/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28+,29-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520741 (CHEMBL4561948) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2SCC[C@@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31+,32-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50522186 (CHEMBL4445644) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(O[C@H]2CCOC2)c(=O)c1=O |r| Show InChI InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-25(32)24(15-20-7-5-4-6-8-20)30-26-27(33)28(34)29(26)39-22-13-14-38-18-22/h4-12,19,22,24-25,30,32H,13-18H2,1-3H3/t22-,24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay				Bioorg Med Chem Lett 29: 2565-2570 (2019) Article DOI: 10.1016/j.bmcl.2019.08.006 BindingDB Entry DOI: 10.7270/Q2JM2F1C
					More data for this Ligand-Target Pair

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