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-UHFFFAOYSA-N

Data  12 KI  1 IC50  6 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 579   

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Bristol Myers Squibb

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
Affinity DataIC50: 6.5nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/19/2024
Entry Details
PubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 579   

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

SyringeChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
ITC DataΔG°: -13.3kcal/mole −TΔS°: -7.89kcal/mole ΔH°: -5.39kcal/mole logk: 6.00E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-HM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringeChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
ITC DataΔG°: -9.09kcal/mole −TΔS°: -11.1kcal/mole ΔH°: 2.00kcal/mole logk: 4.60E+6
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant, MDR-QM(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringeChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
ITC DataΔG°: -10.9kcal/mole −TΔS°: -10.9kcal/mole ΔH°: 0kcal/mole logk: 9.00E+7
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringeChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
ITC DataΔG°: -11.6kcal/mole −TΔS°: -8.19kcal/mole ΔH°: -3.39kcal/mole logk: 3.10E+8
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringeChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
ITC DataΔG°: -13.0kcal/mole −TΔS°: -10.1kcal/mole ΔH°: -2.90kcal/mole logk: 3.60E+9
pH: 5.0 T: 25.00°C 
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University

SyringeChemical structure of BindingDB Monomer ID 579BDBM579(Kynostatin 272 | CHEMBL414640 | (4R)-N-tert-butyl-...)
ITC DataΔG°: -12.9kcal/mole −TΔS°: -7.69kcal/mole ΔH°: -5.19kcal/mole logk: 2.90E+9
pH: 5.0 T: 25.00°C