BDBM580 (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide::AG1776::BDBM50288366::JE-2147::KNI-764

SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C

InChI Key InChIKey=CUFQBQOBLVLKRF-RZDMPUFOSA-N

Data  19 KI  1 IC50  1 EC50  12 ITC

PDB links: 4 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 21 hits for monomerid = 580   

TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0210nM ΔG°:  -15.1kcal/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,A572V](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi: <0.0210nM ΔG°: <-15.1kcal/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

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi: <0.0210nM ΔG°: <-15.1kcal/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](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0210nM ΔG°:  -15.1kcal/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,M537I,A572V](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0300nM ΔG°:  -14.9kcal/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
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0310nMAssay Description:Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assayMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0350nMAssay Description:Inhibition of HIV1 proteaseMore 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

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0400nM ΔG°:  -14.7kcal/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,Q508K,L534I,L564I,C568A,C596A,D531N](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.0830nM ΔG°:  -14.3kcal/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

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.110nM ΔG°:  -14.1kcal/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,M537I](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.110nM ΔG°:  -14.1kcal/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,I543V,L552P,A560V,V571A,L579M](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.190nM ΔG°:  -13.8kcal/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 [501-599,D531N,M537I,A572V](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.320nM ΔG°:  -13.5kcal/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](Human immunodeficiency virus type 1)
Japan Energy

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.330nM ΔG°:  -13.4kcal/molepH: 6.0 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...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

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.5nM ΔG°:  -13.2kcal/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
In DepthDetails ArticlePubMed
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

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  0.550nMAssay 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,I573V,L579M](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  2.20nMAssay 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
In DepthDetails ArticlePubMed
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

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  5.60nMAssay 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,I573V,L579M](Human immunodeficiency virus type 1)
University Of Florida College Of Medicine

LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataKi:  9.40nMAssay 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
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataEC50:  2.73E+3nMAssay Description:Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...More data for this Ligand-Target Pair
TargetPlasmepsin II(Plasmodium falciparum)
Uppsala University

Curated by ChEMBL
LigandPNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Affinity DataIC50:  30nMAssay Description:Inhibition of Plasmodium falciparum plasmepsin 2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 12 hits for monomerid = 580   

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

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -14.9kcal/mole −TΔS°: -6.89kcal/mole ΔH°: -7.99kcal/mole logk: 9.09E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -14.3kcal/mole −TΔS°: -6.69kcal/mole ΔH°: -7.59kcal/mole logk: 3.10E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-HM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -12.5kcal/mole −TΔS°: -10.5kcal/mole ΔH°: -2.00kcal/mole logk: 1.30E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-QM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -13.7kcal/mole −TΔS°: -9.79kcal/mole ΔH°: -3.89kcal/mole logk: 1.10E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -13.8kcal/mole −TΔS°: -7.19kcal/mole ΔH°: -6.59kcal/mole logk: 1.30E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -14.5kcal/mole −TΔS°: -8.39kcal/mole ΔH°: -6.09kcal/mole logk: 4.10E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -14.5kcal/mole −TΔS°: -7.89kcal/mole ΔH°: -6.59kcal/mole logk: 4.50E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease A Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -14.7kcal/mole −TΔS°: -7.29kcal/mole ΔH°: -7.39kcal/mole logk: 6.21E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -12.9kcal/mole −TΔS°: -6.89kcal/mole ΔH°: -5.99kcal/mole logk: 3.03E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease C Subtype(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -14.9kcal/mole −TΔS°: -7.39kcal/mole ΔH°: -7.49kcal/mole logk: 8.19E+10
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease B Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -13.0kcal/mole −TΔS°: -7.19kcal/mole ΔH°: -5.79kcal/mole logk: 3.57E+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

SyringePNGBDBM580((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
ITC DataΔG°: -12.7kcal/mole −TΔS°: -6.69kcal/mole ΔH°: -5.99kcal/mole logk: 2.00E+9
pH: 5.0 T: 25.00°C