BDBM16034 1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(N-methylmethanesulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide::5-Substituted isophthalamide, 1::CHEMBL378225::Isophthalamide Derivative 24::L-000384950::N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide::hydroxyethylamine (HEA) derived inhibitor 1

SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1

InChI Key InChIKey=VPNIQGRFZCTBEZ-SPTGULJVSA-N

Data  3 KI  36 IC50  1 EC50

PDB links: 3 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 16034   

TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataKi:  233nM ΔG°:  -9.41kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataKi:  240nM ΔG°:  -9.39kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin D(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataKi:  448nM ΔG°:  -9.00kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMpH: 4.5 T: 2°CAssay Description:The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...More data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  230nMpH: 4.5 T: 2°CAssay Description:The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of human recombinant BACE1 by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  29nMAssay Description:Inhibition of BACE1 (unknown origin) expressed in human 293T cellsMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of BACE1More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of human BACE1 preincubated for 30 min measured after 30 minsMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  29nMAssay Description:Inhibition of human BACE1 in HEK293T cells transfected with APP695 after 20 to 24 hrs by Western blot analysisMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  250nMAssay Description:Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site o...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  1.50E+4nMAssay Description:Inhibition of BACE1 after 2 hrs by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of BACE1 mediated cleavage of amyloid precursor protein by chemiluminescence assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of BACE1 by cell-free FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of recombinant human BACE1 proteolytic activityMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  29nMAssay Description:Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site by sAPP_NF cell based assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataEC50:  43nMAssay Description:Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site assessed as amyloid EV40 secretionMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of BACE1More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  19.9nMAssay Description:Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  45nMAssay Description:Inhibition of recombinant human BACE1 expressed in CHO cells co-transfected with human APP with Swedish mutation assessed as amyloid beta1-40 secreti...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  10nMAssay Description:Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addit...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  250nMAssay Description:Inhibition of BACE1 by fluorescence assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  25nMAssay Description:Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  20nMAssay Description:Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 2(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  132nMAssay Description:Inhibition of BACE2 expressed in human 293T cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  160nMAssay Description:Inhibition of BACE1 (unknown origin) using peptide substrate by time-course measurement-based fluorescence analysisMore data for this Ligand-Target Pair
TargetCathepsin D(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  7.62E+3nMAssay Description:Inhibition of human cathepsin DMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetRenin(Homo sapiens (Human))
Kyoto Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of human reninMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  46nMAssay Description:Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 60 mins by spectroflu...More data for this Ligand-Target Pair
TargetCholinesterase(Equus caballus (Horse))
Mansoura University

Curated by ChEMBL
LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of horse serum BuChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  26nMAssay Description:Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  23nMAssay Description:Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDA...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  46nMAssay Description:Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK-Quencher as substrate measured after 60 mins by FRET based spectrofluorometric assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK-Quencher substrate incubated for 3 hrs by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  46nMAssay Description:Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FR...More data for this Ligand-Target Pair
TargetAmyloid-beta precursor protein(Homo sapiens (Human))
Meiji Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of self-induced aggregation amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs by Thioflavin T based fluorometric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  10nMpH: 4.5 T: 2°CAssay Description:For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMAssay Description:Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMpH: 4.5 T: 2°CAssay Description:The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16034(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Affinity DataIC50:  15nMpH: 4.5 T: 2°CAssay Description:The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...More data for this Ligand-Target Pair