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BDBM579 (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[2-(isoquinolin-5-yloxy)acetamido]-3-(methylsulfanyl)propanamido]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide::CHEMBL414640::KNI-272::Kynostatin 272::iQoa-Mta-Apns-Thz-NH-tBu
SMILES: CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChI Key: InChIKey=NJBBLOIWMSYVCQ-VZTVMPNDSA-N
| 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet  | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.00550 | -16.0 | n/a | n/a | n/a | n/a | n/a | 6.2 | 37 |
National Cancer Institute | Assay Description Inhibition constants were determined by a fluorometric assay with the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Lys(DABCYL)-Ar... | Antimicrob Agents Chemother 37: 810-7 (1993) Article DOI: 10.1128/aac.37.4.810 BindingDB Entry DOI: 10.7270/Q2KH0KHT | |||||||||||
| More data for this Ligand-Target Pair |  3D Structure (crystal) | ||||||||||||
| HIV-1 Protease Mutant (A71V) (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.370 | -13.4 | 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.380 | -13.4 | 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.580 | -13.1 | 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.600 | -13.1 | 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.740 | -12.9 | 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 (D30N) (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.900 | -12.8 | 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 1.10 | -12.7 | 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) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 1.70 | -12.4 | 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/A71V) (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 1.70 | -12.4 | 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) | ||||||||||||
| Plasmepsin 2 (Plasmodium falciparum) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of Plasmodium falciparum plasmepsin 2 | Bioorg Med Chem Lett 17: 3048-52 (2007) Article DOI: 10.1016/j.bmcl.2007.03.052 BindingDB Entry DOI: 10.7270/Q2J102VZ | |||||||||||
| 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 (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -13.3 | -7.89 | -5.39 | 9.78 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant, MDR-HM (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -9.09 | -11.1 | 2.00 | 6.66 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant, MDR-QM (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -10.9 | -10.9 | 0 | 7.95 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (V82A/I84V) (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -11.6 | -8.19 | -3.39 | 8.49 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (M46I/I54V) (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -13.0 | -10.1 | -2.90 | 9.56 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (L10I/L90M) (Human immunodeficiency virus type 1) | BDBM579 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.9 | -7.69 | -5.19 | 9.46 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
