BDBM519 (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide::CHEMBL114::Fortovase::Invirase::Ro 31-8959::SQV::Saquinavir
SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C
InChI Key InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 519
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories
Curated by ChEMBL
Merck Research Laboratories
Curated by ChEMBL
Affinity DataKi: 0.230nM Kd: 0.315nM Koff: 8.17E+5s-1Assay Description:Association rate constant for the interaction between inhibitor and HIV-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories
Curated by ChEMBL
Merck Research Laboratories
Curated by ChEMBL
Affinity DataKd: 0.310nMAssay Description:Binding affinity for human immunodeficiency virus type 1 proteaseMore data for this Ligand-Target Pair
Activity Spreadsheet -- ITC Data from BindingDB
Found 18 hits for monomerid = 519
ITC DataΔG°: -11.8kcal/mole −TΔS°: -14.0kcal/mole ΔH°: 2.20kcal/mole
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -10.4kcal/mole −TΔS°: -13.9kcal/mole ΔH°: 3.49kcal/mole
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -12.0kcal/mole −TΔS°: -15.6kcal/mole ΔH°: 3.59kcal/mole logk: 5.90E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -8.49kcal/mole −TΔS°: -18.9kcal/mole ΔH°: 10.4kcal/mole logk: 1.80E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -9.98kcal/mole −TΔS°: -18.5kcal/mole ΔH°: 8.49kcal/mole logk: 2.30E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -11.8kcal/mole −TΔS°: -15.5kcal/mole ΔH°: 3.69kcal/mole logk: 4.60E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -11.9kcal/mole −TΔS°: -17.0kcal/mole ΔH°: 5.09kcal/mole logk: 5.10E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.8kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 1.90kcal/mole logk: 2.50E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.4kcal/mole −TΔS°: -14.5kcal/mole ΔH°: 2.10kcal/mole logk: 1.29E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.2kcal/mole −TΔS°: -14.4kcal/mole ΔH°: 2.20kcal/mole logk: 9.01E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.8kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 1.90kcal/mole logk: 2.50E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease B Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -11.0kcal/mole −TΔS°: -14.3kcal/mole ΔH°: 3.29kcal/mole logk: 1.20E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -8.69kcal/mole −TΔS°: -15.1kcal/mole ΔH°: 6.39kcal/mole logk: 2.38E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease C Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -10.6kcal/mole −TΔS°: -13.6kcal/mole ΔH°: 3.00kcal/mole logk: 6.21E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -13.0kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 1.20kcal/mole logk: 3.60E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease A Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -10.4kcal/mole −TΔS°: -13.3kcal/mole ΔH°: 2.90kcal/mole logk: 4.17E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -7.67kcal/mole −TΔS°: -17.3kcal/mole ΔH°: 9.58kcal/mole logk: 4.29E+5
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.0kcal/mole −TΔS°: -18.0kcal/mole ΔH°: 5.99kcal/mole logk: 6.25E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C