BDBM912 (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid::CHEMBL296588::Iva-Val-Val-Sta-Ala-Sta-OH::N-[(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl]-4-amino-3-hydroxy-6-methylheptanoic acid::PEPSTATIN::Pepstatine::US9115083, Pepstatin

SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O

InChI Key InChIKey=FAXGPCHRFPCXOO-LXTPJMTPSA-N

Data  20 KI  72 IC50  1 Kd

PDB links: 9 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 93 hits for monomerid = 912   

TargetPepsin A(Porcine)
University Of Arkansas

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  0nMAssay Description:Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetCathepsin D(Homo sapiens (Human))
University Of Queensland

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  0.0100nMAssay Description:Binding affinity against human cathepsin DChecked by AuthorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetPepsin A(Porcine)
University Of Arkansas

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  0.0560nMAssay Description:Inhibition of porcine pepsinMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetCathepsin D(Bos taurus)
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  0.5nMAssay Description:Inhibition of cathepsin D.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Ciba-Geigy

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  17nMAssay Description:Binding affinity to HIV-1 proteaseChecked by AuthorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  36nMAssay Description:Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  38nMAssay Description:Inhibition of HIV1 protease by Lineweaver-Burke methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  38nMAssay Description:Inhibition of HIV1 protease by Hanes methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  50nMAssay Description:Inhibition of HIV1 protease by Dixon methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  51nMAssay Description:Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  52nMAssay Description:Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  94nMAssay Description:Inhibition of wild-type HIV-1 protease using fluorogenic peptide substrate incubated for 30 mins prior to substrate addition measured after 10 mins b...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  100nMAssay Description:Antihypertensive activity against human reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  230nMAssay Description:Inhibition of multidrug resistant HIV-1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant using fluorogenic peptide substrate incubated for 30 mins prior...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Universit£

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  1.10E+3nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Ciba-Geigy

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  1.40E+3nMAssay Description:The compound was tested for its affinity against HIV-1 protease; range 400-1400 nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Agouron Pharmaceuticals

LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  3.10E+3nM ΔG°:  -7.81kcal/molepH: 5.5 T: 2°CAssay Description:Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  1.30E+4nMAssay Description:Inhibition of ReninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetGag-Pro polyprotein(Human T-cell leukemia virus 1 (strain Japan ATK-1 ...)
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  1.46E+4nMAssay Description:Inhibitory binding affinity towards recombinant human T-cell leukemia virus type I (HTLV-1) proteaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetGag-Pro polyprotein(Human T-cell leukemia virus 1 (strain Japan ATK-1 ...)
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataKi:  3.65E+4nMAssay Description:Inhibitory binding affinity towards synthesized human T-cell leukemia virus type I (HTLV-1) proteaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetGenome polyprotein(Hepatitis C virus (HCV genotype 1a, isolate H))
Simpson Biotech

US Patent
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  500nMAssay Description:In addition, the dipeptidyl peptidase-IV (DPPIV) assay herein was applied to investigate the DPPIV inhibitory activity of the prepared compounds as d...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCathepsin D(Homo sapiens (Human))
University Of Queensland

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  2nMAssay Description:Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetPepsin A(Porcine)
University Of Arkansas

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  7nMAssay Description:Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  2.93E+4nMAssay Description:Inhibitory activity against human reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  3.20E+3nMAssay Description:Inhibition of human reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  2.20E+4nMAssay Description:In vitro inhibitory activity against human plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  6.00E+3nMAssay Description:Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTAMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  2.20E+4nMAssay Description:Inhibition of human plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  4.10E+4nMpH: 7.4Assay Description:Inhibitory activity against human plasma renin at pH 7.4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  6.00E+3nMAssay Description:Inhibition of human plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPepsin A(Porcine)
University Of Arkansas

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  10nMAssay Description:Inhibition of porcine pepsinMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  6.00E+3nMAssay Description:Inhibition of human plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  1.40E+4nMAssay Description:In vitro inhibitory activity against man (human) plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  8.30E+3nMAssay Description:In vitro inhibitory activity against rat plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  2.20E+4nMAssay Description:Compound was evaluated for the ability to inhibit human plasma renin.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin D(Homo sapiens (Human))
University Of Queensland

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  0.173nMAssay Description:Inhibition of cathepsin DMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetCathepsin E(Homo sapiens (Human))
University Of Florida

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  5.00E+3nMAssay Description:Inhibition of cathepsin E in human MCF7 cells treated for 1 hr measured after washout and trypsin treatment by fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin D(Homo sapiens (Human))
University Of Queensland

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  5.00E+3nMAssay Description:Inhibition of cathepsin D in human MCF7 cells treated for 1 hr measured after washout and trypsin treatment by fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetCathepsin E(Homo sapiens (Human))
University Of Florida

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  0.181nMAssay Description:Inhibition of cathepsin EMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin E(Homo sapiens (Human))
University Of Florida

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50: <7.5nMAssay Description:Inhibition of cathepsin E (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin D(Homo sapiens (Human))
University Of Queensland

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50: <1nMAssay Description:Inhibition of cathepsin D (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetCathepsin E(Homo sapiens (Human))
University Of Florida

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  0.0800nMAssay Description:Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins f...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin D(Homo sapiens (Human))
University Of Queensland

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  0.350nMAssay Description:Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followe...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  1.50E+4nMAssay Description:In vitro inhibitory activity against human plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  2.00E+3nMAssay Description:Inhibition of hog man plasma renin activityMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  1.40E+3nMAssay Description:In vitro inhibitory activity against dog plasma reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  3.20E+3nMpH: 6.0Assay Description:Inhibitory activity against human plasma renin at pH 7.4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPepsin A(Porcine)
University Of Arkansas

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  10nMpH: 2.0Assay Description:Inhibitory activity was evaluated against pepsin using porcine pepsin (sigma), porcine hemoglobin (sigma) and 0.02 M KCl-HCl buffer (pH 2)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetCathepsin D(Bos taurus)
TBA

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  28nMAssay Description:Inhibitory activity was evaluated against bovine cathepsin D (sigma)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

TargetPepsin A(Porcine)
University Of Arkansas

Curated by ChEMBL
LigandPNGBDBM912((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Affinity DataIC50:  10nMAssay Description:Compound was tested for inhibition of porcine pepsinMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedMMDB

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