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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::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
PDB links: 4 PDB IDs match this monomer. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
| Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet  | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.0210 | -15.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair |  3D Structure (crystal) | ||||||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.0210 | -15.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (A71V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | <0.0210 | <-15.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (D30N/A71V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | <0.0210 | <-15.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (M36I/A71V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.0300 | -14.9 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant V6 (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.0400 | -14.7 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (D30N) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.0830 | -14.3 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (D30N/M36I) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.110 | -14.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (M36I) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.110 | -14.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant V6(54) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.190 | -13.8 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (D30N/M36I/A71V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.320 | -13.5 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate. | Biochemistry 42: 15029-35 (2003) Article DOI: 10.1021/bi035701y BindingDB Entry DOI: 10.7270/Q2V122ZV | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.330 | -13.4 | n/a | n/a | n/a | n/a | n/a | 6.0 | 37 |
Japan Energy Corporation | Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments... | J Med Chem 42: 1789-802 (1999) Article DOI: 10.1021/jm980637h BindingDB Entry DOI: 10.7270/Q2MG7MP3 | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant V6(46) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 0.5 | -13.2 | n/a | n/a | n/a | n/a | n/a | 4.7 | 37 |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| HIV-1 Protease Mutant V6(84) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant V6(46/84) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| HIV-1 Protease Mutant V6(46/54/84) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant V6(54/84) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Florida College of Medicine | Assay Description The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe... | Biochemistry 43: 12141-51 (2004) Article DOI: 10.1021/bi049459m BindingDB Entry DOI: 10.7270/Q2V69GTD | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Plasmepsin 2 (Plasmodium falciparum) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Uppsala University Curated by ChEMBL | Assay Description Inhibition of Plasmodium falciparum plasmepsin 2 | Bioorg Med Chem 17: 5933-49 (2009) Article DOI: 10.1016/j.bmc.2009.06.065 BindingDB Entry DOI: 10.7270/Q2S46S0X | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|
| HIV-1 Protease B Subtype (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -14.9 | -6.89 | -7.99 | 11.0 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -14.3 | -6.69 | -7.59 | 10.5 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant, MDR-HM (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.5 | -10.5 | -2.00 | 9.11 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant, MDR-QM (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -13.7 | -9.79 | -3.89 | 10.0 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (V82A/I84V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -13.8 | -7.19 | -6.59 | 10.1 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (M46I/I54V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -14.5 | -8.39 | -6.09 | 10.6 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (L10I/L90M) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -14.5 | -7.89 | -6.59 | 10.7 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease A Subtype (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -14.7 | -7.29 | -7.39 | 10.8 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease C Subtype Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.9 | -6.89 | -5.99 | 9.48 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease C Subtype (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -14.9 | -7.39 | -7.49 | 10.9 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease B Subtype Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -13.0 | -7.19 | -5.79 | 9.55 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease A Subtype Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.7 | -6.69 | -5.99 | 9.30 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
