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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 237.3
BDBM153698
Wt: 237.3
BDBM153699
Wt: 217.2
BDBM21642
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Wt: 220.2
BDBM73278
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Wt: 253.7
BDBM114408
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Wt: 226.2
BDBM50174202
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Wt: 170.1
BDBM50336508
Wt: 183.1
BDBM50129035
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Wt: 171.1
BDBM50129065
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Wt: 240.2
BDBM50129069
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Wt: 164.1
BDBM50129079
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Wt: 223.2
BDBM50129082
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Wt: 212.2
BDBM50129031
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Wt: 244.2
BDBM50129032
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Wt: 203.2
BDBM50129081
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Displayed 1 to 15 (of 21 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 129 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibitory activity against rabbit lung angiotensin-1 converting enzyme


J Med Chem 31: 1148-60 (1988)


Article DOI: 10.1021/jm00401a014
BindingDB Entry DOI: 10.7270/Q2V125DX
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antihypertensive activity against human renin


J Med Chem 24: 355-61 (1981)


Article DOI: 10.1021/jm00136a001
BindingDB Entry DOI: 10.7270/Q2PC32XP
More data for this
Ligand-Target Pair
Angiotensin-Converting Enzyme


(Rattus norvegicus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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2n/an/an/an/an/an/an/an/a



CNRS



Assay Description
Specific activity of ACE was assayed in black 96-well microplates with or without various concentrations of inhibitors. N-Cbz-Phe-His-Leu was added, ...


J Med Chem 45: 1477-86 (2002)


Article DOI: 10.1021/jm0005454
BindingDB Entry DOI: 10.7270/Q2T72FQ1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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48n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 14: 3727-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q
More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50336508
PNG
(CHEMBL1673299 | sodium 2,3-diethylmaleate)
Show SMILES CC\C(C([O-])=O)=C(/CC)C([O-])=O
Show InChI InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/b6-5-
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410n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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>1.00E+3>-35.6n/an/an/an/an/a7.437



CNRS



Assay Description
NEP was preincubated in black 96-well microplates with or without increasing concentrations of inhibitors. DGPA was added, and the reaction was stopp...


J Med Chem 45: 1477-86 (2002)


Article DOI: 10.1021/jm0005454
BindingDB Entry DOI: 10.7270/Q2T72FQ1
More data for this
Ligand-Target Pair
Succinyl-diaminopimelate desuccinylase


(Haemophilus influenzae)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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1.82E+3n/an/an/an/an/an/an/an/a



Loyola University

Curated by ChEMBL


Assay Description
Inhibition of Haemophilus influenzae recombinant DapE by competitive binding assay


Bioorg Med Chem Lett 19: 6350-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.077
BindingDB Entry DOI: 10.7270/Q2833T06
More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Bioorg Med Chem Lett 22: 6229-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.012
BindingDB Entry DOI: 10.7270/Q2CF9RCZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-M...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM153698
PNG
(L-CS319)
Show SMILES OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM153699
PNG
(D-CS319)
Show SMILES OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
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5.40E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-24 (VIM-24)


(Klebsiella pneumoniae (Enterobacteria))
BDBM153698
PNG
(L-CS319)
Show SMILES OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



CNRS



Assay Description
ECE activity was performed in black 96-well microplates with recombinant human ECE-1c (hECE-1c). The hECE-1c was preincubated with or without increa...


J Med Chem 45: 1477-86 (2002)


Article DOI: 10.1021/jm0005454
BindingDB Entry DOI: 10.7270/Q2T72FQ1
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-24 (VIM-24)


(Klebsiella pneumoniae (Enterobacteria))
BDBM153699
PNG
(D-CS319)
Show SMILES OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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1.79E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Bioorg Med Chem Lett 22: 6229-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.012
BindingDB Entry DOI: 10.7270/Q2CF9RCZ
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 2 (ECE-2)


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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>1.00E+5n/a>1.00E+5n/an/an/an/an/an/a



Pharmaleads



Assay Description
Inhibitory assay against ECE-2.


J Biol Chem 285: 34390-400 (2010)


Article DOI: 10.1074/jbc.M110.120576
BindingDB Entry DOI: 10.7270/Q29P307K
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50336508
PNG
(CHEMBL1673299 | sodium 2,3-diethylmaleate)
Show SMILES CC\C(C([O-])=O)=C(/CC)C([O-])=O
Show InChI InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/b6-5-
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1.20E+5n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase VIM-2 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50129065
PNG
(CHEMBL3278535)
Show SMILES O=c1c(coc2ccccc12)C#N
Show InChI InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
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1.86E+5n/an/an/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate


Bioorg Med Chem Lett 26: 1973-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.004
BindingDB Entry DOI: 10.7270/Q2FT8NXX
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50129065
PNG
(CHEMBL3278535)
Show SMILES O=c1c(coc2ccccc12)C#N
Show InChI InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
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1.86E+5n/an/an/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate


Bioorg Med Chem Lett 26: 1973-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.004
BindingDB Entry DOI: 10.7270/Q2FT8NXX
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Rattus norvegicus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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8.70E+6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of D-Phe-L-Gln uptake in Xenopus laevis oocytes


Biochim Biophys Acta 1373: 277-81 (1998)


Article DOI: 10.1016/s0005-2736(98)00093-5
BindingDB Entry DOI: 10.7270/Q2C24XPC
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 0.0000270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


Article DOI: 10.1021/jm00381a012
BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Dipartimento di Chimica

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorimetry


Bioorg Med Chem Lett 19: 4715-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.064
BindingDB Entry DOI: 10.7270/Q2GH9JWT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



RIKEN Center for Sustainable Resource Science

Curated by ChEMBL


Assay Description
Inhibition of ACE (unknown origin) using 3-Hydroxybutylyl-Gly-Gly-Gly substrate assessed as reduction in 3-Hyroxybutylic acid generation incubated fo...


J Nat Prod 78: 1179-83 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00092
BindingDB Entry DOI: 10.7270/Q28W3G2W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base. (reported from ref. 1b)


Bioorg Med Chem Lett 1: 581-584 (1991)


Article DOI: 10.1016/S0960-894X(01)81155-0
BindingDB Entry DOI: 10.7270/Q2GF0TZX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Laboratori Guidotti S.p.A.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate


J Med Chem 36: 699-707 (1993)


Article DOI: 10.1021/jm00058a006
BindingDB Entry DOI: 10.7270/Q21N81RS
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base


Bioorg Med Chem Lett 1: 581-584 (1991)


Article DOI: 10.1016/S0960-894X(01)81155-0
BindingDB Entry DOI: 10.7270/Q2GF0TZX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ACE by fluorometric assay


J Nat Prod 51: 357-359 (1988)


Article DOI: 10.1021/np50056a033
BindingDB Entry DOI: 10.7270/Q2XW4M1C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-Converting Enzyme 2


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-Converting Enzyme 2


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


Bioorg Med Chem Lett 4: 2715-2720 (1994)


Article DOI: 10.1016/S0960-894X(01)80703-4
BindingDB Entry DOI: 10.7270/Q2SB467B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 38: 5023-30 (1996)


Article DOI: 10.1021/jm00026a009
BindingDB Entry DOI: 10.7270/Q26D5TMH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 26: 394-403 (1983)


Article DOI: 10.1021/jm00357a014
BindingDB Entry DOI: 10.7270/Q2T15473
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of human ACE-mediated amyloid beta hydrolysis


Eur J Med Chem 79: 184-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.009
BindingDB Entry DOI: 10.7270/Q27H1M34
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-Converting Enzyme 2


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of Angiotensin I converting enzyme


J Med Chem 24: 104-9 (1981)


Article DOI: 10.1021/jm00133a021
BindingDB Entry DOI: 10.7270/Q2ZW1MGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.


J Med Chem 30: 992-8 (1987)


Article DOI: 10.1021/jm00389a006
BindingDB Entry DOI: 10.7270/Q29C6Z02
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of Angiotensin I converting enzyme


J Med Chem 32: 1600-6 (1989)


Article DOI: 10.1021/jm00127a033
BindingDB Entry DOI: 10.7270/Q2M61KVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of guinea pig angiotensin I converting enzyme


J Med Chem 29: 1953-61 (1986)


Article DOI: 10.1021/jm00160a026
BindingDB Entry DOI: 10.7270/Q2PZ59DG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Angiotensin I converting enzyme


Bioorg Med Chem Lett 8: 2123-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00377-1
BindingDB Entry DOI: 10.7270/Q2XD125K
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Angiotensin I converting enzyme in rat


J Med Chem 28: 1517-21 (1985)


Article DOI: 10.1021/jm00148a024
BindingDB Entry DOI: 10.7270/Q2736RGG
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 1603-6 (1985)


Article DOI: 10.1021/jm00149a010
BindingDB Entry DOI: 10.7270/Q2ZK5H7D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Angiotensin I converting enzyme was determined


J Med Chem 27: 816-8 (1984)


Article DOI: 10.1021/jm00372a022
BindingDB Entry DOI: 10.7270/Q20K2956
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme (ACE)


J Med Chem 26: 1277-82 (1983)


Article DOI: 10.1021/jm00363a012
BindingDB Entry DOI: 10.7270/Q2571CK4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme


J Med Chem 26: 1267-77 (1983)


Article DOI: 10.1021/jm00363a011
BindingDB Entry DOI: 10.7270/Q29024B9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3


J Med Chem 28: 57-66 (1985)


Article DOI: 10.1021/jm00379a013
BindingDB Entry DOI: 10.7270/Q2M90975
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2799-2804 (1994)


Article DOI: 10.1016/S0960-894X(01)80597-7
BindingDB Entry DOI: 10.7270/Q2NP24XX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate


J Med Chem 25: 250-8 (1982)


Article DOI: 10.1021/jm00345a011
BindingDB Entry DOI: 10.7270/Q28053SJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
In vitro 50% inhibition of Angiotensin I converting enzyme


J Med Chem 31: 875-85 (1988)


Article DOI: 10.1021/jm00399a033
BindingDB Entry DOI: 10.7270/Q2GT5NRV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate


J Med Chem 31: 204-12 (1988)


Article DOI: 10.1021/jm00396a033
BindingDB Entry DOI: 10.7270/Q2SN0B5P
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)


J Med Chem 36: 2390-403 (1993)


Article DOI: 10.1021/jm00068a017
BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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