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

Data  35 KI  32 IC50  2 Kd  1 Koff  1 Kon  18 ITC

PDB links: 28 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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 4 hits for monomerid = 519   

TargetDimer of Gag-Pol polyprotein [489-587,Q496K](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Affinity DataKi:  0.463nM ΔG°:  -12.7kcal/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,Q496K,I573V](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Affinity DataKi:  2nM 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 [489-587,Q496K,L499I,M525I,S526D,M535I,R546K,L552P,A560V,G562S,L579M,I582L](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Affinity DataKi:  755nM ΔG°:  -8.35kcal/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
In DepthDetails ArticlePubMed
LigandPNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Affinity DataKi:  1.95E+3nM ΔG°:  -7.78kcal/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
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 18 hits for monomerid = 519   

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

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -11.8kcal/mole −TΔS°: -14.0kcal/mole ΔH°: 2.20kcal/mole
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -10.4kcal/mole −TΔS°: -13.9kcal/mole ΔH°: 3.49kcal/mole
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -12.0kcal/mole −TΔS°: -15.6kcal/mole ΔH°: 3.59kcal/mole logk: 5.90E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-HM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -8.49kcal/mole −TΔS°: -18.9kcal/mole ΔH°: 10.4kcal/mole logk: 1.80E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-QM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -9.98kcal/mole −TΔS°: -18.5kcal/mole ΔH°: 8.49kcal/mole logk: 2.30E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -11.8kcal/mole −TΔS°: -15.5kcal/mole ΔH°: 3.69kcal/mole logk: 4.60E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -11.9kcal/mole −TΔS°: -17.0kcal/mole ΔH°: 5.09kcal/mole logk: 5.10E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease B Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -12.8kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 1.90kcal/mole logk: 2.50E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -12.4kcal/mole −TΔS°: -14.5kcal/mole ΔH°: 2.10kcal/mole logk: 1.29E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease A Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -12.2kcal/mole −TΔS°: -14.4kcal/mole ΔH°: 2.20kcal/mole logk: 9.01E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -12.8kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 1.90kcal/mole logk: 2.50E+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

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -11.0kcal/mole −TΔS°: -14.3kcal/mole ΔH°: 3.29kcal/mole logk: 1.20E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, NAM-10(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -8.69kcal/mole −TΔS°: -15.1kcal/mole ΔH°: 6.39kcal/mole logk: 2.38E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -10.6kcal/mole −TΔS°: -13.6kcal/mole ΔH°: 3.00kcal/mole logk: 6.21E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -13.0kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 1.20kcal/mole logk: 3.60E+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

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -10.4kcal/mole −TΔS°: -13.3kcal/mole ΔH°: 2.90kcal/mole logk: 4.17E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, ANAM-11(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -7.67kcal/mole −TΔS°: -17.3kcal/mole ΔH°: 9.58kcal/mole logk: 4.29E+5
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, A-1(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
ITC DataΔG°: -12.0kcal/mole −TΔS°: -18.0kcal/mole ΔH°: 5.99kcal/mole logk: 6.25E+8
pH: 5.0 T: 25.00°C