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

Data  11 KI  6 ITC

PDB links: 3 PDB IDs match this monomer.

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 11 hits for monomerid = 579   

TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
National Cancer Institute-Bethesda

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.00550nM ΔG°:  -16.0kcal/molepH: 6.2 T: 2°CAssay 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...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

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.370nM ΔG°:  -13.4kcal/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,A572V](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.380nM ΔG°:  -13.4kcal/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](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.580nM ΔG°:  -13.1kcal/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,M537I](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.600nM ΔG°:  -13.1kcal/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)
National Cancer Institute-Bethesda

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.740nM ΔG°:  -12.9kcal/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 [501-599,Q508K,L534I,L564I,C568A,C596A,D531N](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  0.900nM ΔG°:  -12.8kcal/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

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  1.10nM ΔG°:  -12.7kcal/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

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  1.70nM ΔG°:  -12.4kcal/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,A572V](Human immunodeficiency virus type 1)
University of Florida College of Medicine

LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  1.70nM ΔG°:  -12.4kcal/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
TargetPlasmepsin II(Plasmodium falciparum)
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show 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
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Affinity DataKi:  1.00E+3nMAssay Description:Inhibition of Plasmodium falciparum plasmepsin 2More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 579   

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

SyringePNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
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

SyringePNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
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

SyringePNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
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

SyringePNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
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

SyringePNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
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

SyringePNGBDBM579((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
ITC DataΔG°: -12.9kcal/mole −TΔS°: -7.69kcal/mole ΔH°: -5.19kcal/mole logk: 2.90E+9
pH: 5.0 T: 25.00°C