BDBM517 (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide::CHEMBL115::Crixivan::INDINAVIR SULFATE::Indinavir::Indinavir, 19::L-735, 524::MK639

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

InChI Key InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N

Data  62 KI  43 IC50  2 Kd  1 Koff  1 Kon  18 ITC

PDB links: 15 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 2 hits for monomerid = 517   

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Affinity DataKi:  0.310nM Kd:  1.07nM Koff:  1.53E+6s-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
LigandPNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Affinity DataKd:  1.07nMAssay 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 = 517   

CellHIV-1 Protease Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -9.19kcal/mole −TΔS°: -15.1kcal/mole ΔH°: 5.89kcal/mole
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -11.8kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 3.89kcal/mole
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -12.2kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 3.49kcal/mole logk: 8.90E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease B Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -12.7kcal/mole −TΔS°: -14.8kcal/mole ΔH°: 2.10kcal/mole logk: 2.08E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -12.1kcal/mole −TΔS°: -14.5kcal/mole ΔH°: 2.40kcal/mole logk: 7.09E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease A Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -11.6kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 2.60kcal/mole logk: 3.13E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease B Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -10.2kcal/mole −TΔS°: -13.7kcal/mole ΔH°: 3.49kcal/mole logk: 3.13E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -12.7kcal/mole −TΔS°: -14.8kcal/mole ΔH°: 2.10kcal/mole logk: 2.08E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-HM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -9.28kcal/mole −TΔS°: -17.7kcal/mole ΔH°: 8.39kcal/mole logk: 6.50E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-QM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -10.4kcal/mole −TΔS°: -16.8kcal/mole ΔH°: 6.39kcal/mole logk: 4.50E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -12.4kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 1.80kcal/mole logk: 1.30E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -10.8kcal/mole −TΔS°: -14.5kcal/mole ΔH°: 3.69kcal/mole logk: 8.50E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -11.8kcal/mole −TΔS°: -14.8kcal/mole ΔH°: 3.00kcal/mole logk: 4.30E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -9.48kcal/mole −TΔS°: -12.6kcal/mole ΔH°: 3.09kcal/mole logk: 1.00E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, NAM-10(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -8.54kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 6.15kcal/mole logk: 1.86E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, ANAM-11(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -7.79kcal/mole −TΔS°: -13.4kcal/mole ΔH°: 5.59kcal/mole logk: 5.26E+5
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, A-1(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -11.9kcal/mole −TΔS°: -15.5kcal/mole ΔH°: 3.59kcal/mole logk: 5.56E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease A Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
ITC DataΔG°: -9.19kcal/mole −TΔS°: -12.1kcal/mole ΔH°: 2.90kcal/mole logk: 5.20E+6
pH: 5.0 T: 25.00°C