BDBM518 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide::AG-1343::CHEMBL584::Nelfinavir::Viracept

SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C

InChI Key InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N

Data  28 KI  18 ITC

PDB links: 7 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 518   

TargetDimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A](Human immunodeficiency virus type 1)
GlaxoSmithKline

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  0.0100nM ΔG°:  -15.0kcal/molepH: 6.4 T: 2°CAssay Description:The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,A572V](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  0.220nM ΔG°:  -13.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  0.254nM ΔG°:  -13.1kcal/molepH: 5.0 T: 2°CAssay Description:Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...More data for this Ligand-Target Pair
TargetHIV-1 protease(Human immunodeficiency virus)
DuPont Pharmaceuticals Company

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  0.530nMpH: 5.5Assay Description:Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,M537I,A572V](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  0.630nM ΔG°:  -13.0kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,M537I](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  0.900nM ΔG°:  -12.8kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  1.20nM ΔG°:  -12.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,V583F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  1.20nM ΔG°:  -12.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  1.20nM ΔG°:  -12.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  1.20nM ΔG°:  -12.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,I573V](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  1.90nM ΔG°:  -11.9kcal/molepH: 5.0 T: 2°CAssay Description:Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  2nM ΔG°:  -12.3kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A,V564F](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  3.70nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,D531N,M537I](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  6nM ΔG°:  -11.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,D531N,A572V](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  6.10nM ΔG°:  -11.6kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,D531N](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  6.80nM ΔG°:  -11.6kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  17nM ΔG°:  -11.0kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,L579M](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  17nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,I543V,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  23nM ΔG°:  -10.8kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,L552P,A560V,V571A,I573V,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  24nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,D531N,M537I,A572V](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  26nM ΔG°:  -10.8kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,L552P,A560V,V571A,I573V,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  52nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  116nM ΔG°:  -9.84kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,V572F,L579M](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  146nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,S526D,M535I,R546K,L552P,A560V,G562S,L579M,I582L](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  445nM ΔG°:  -8.66kcal/molepH: 5.0 T: 2°CAssay Description:Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,I543V,L552P,A560V,V571A,I573V,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  563nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  722nM ΔG°:  -8.37kcal/molepH: 5.0 T: 2°CAssay Description:Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,I543V,L552P,A560V,V571A,I573V,L579M](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Affinity DataKi:  1.26E+3nMAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 18 hits for monomerid = 518   

CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -11.4kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 2.80kcal/mole
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -9.68kcal/mole −TΔS°: -14.1kcal/mole ΔH°: 4.39kcal/mole
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.1kcal/mole −TΔS°: -16.9kcal/mole ΔH°: 4.79kcal/mole logk: 7.40E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease B Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -13.1kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 2.60kcal/mole logk: 3.80E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.6kcal/mole −TΔS°: -15.5kcal/mole ΔH°: 2.90kcal/mole logk: 1.69E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease A Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.5kcal/mole −TΔS°: -15.5kcal/mole ΔH°: 3.00kcal/mole logk: 1.41E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease B Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -11.3kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 4.39kcal/mole logk: 1.89E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -13.1kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 2.60kcal/mole logk: 3.85E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.8kcal/mole −TΔS°: -15.9kcal/mole ΔH°: 3.09kcal/mole logk: 2.20E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-HM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -9.58kcal/mole −TΔS°: -19.2kcal/mole ΔH°: 9.58kcal/mole logk: 1.10E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-QM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -11.0kcal/mole −TΔS°: -18.3kcal/mole ΔH°: 7.29kcal/mole logk: 1.20E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.4kcal/mole −TΔS°: -15.6kcal/mole ΔH°: 3.19kcal/mole logk: 1.20E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -10.8kcal/mole −TΔS°: -15.0kcal/mole ΔH°: 4.19kcal/mole logk: 8.30E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, NAM-10(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -8.59kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 5.59kcal/mole logk: 1.92E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.4kcal/mole −TΔS°: -18.9kcal/mole ΔH°: 6.49kcal/mole logk: 1.20E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease A Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -10.6kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 4.09kcal/mole logk: 6.20E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, ANAM-11(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -8.29kcal/mole −TΔS°: -12.1kcal/mole ΔH°: 3.79kcal/mole logk: 1.17E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, A-1(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM518((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
ITC DataΔG°: -12.3kcal/mole −TΔS°: -17.1kcal/mole ΔH°: 4.79kcal/mole logk: 1.11E+9
pH: 5.0 T: 25.00°C