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BDBM50024101 (S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid::(S,S) 2-(2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid::CHEMBL51715

SMILES: C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O

InChI Key: InChIKey=OKNXEECYUOGSBZ-GXSJLCMTSA-N

Data: 1 KI  6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50024101   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neprilysin


(Homo sapiens (Human))
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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PubMed
0.700n/an/an/an/an/an/an/an/a



Pharmaleads , Paris BioPark, 11 Rue Watt, 75013 Paris, France.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry


J Med Chem 57: 5748-63 (2014)


Article DOI: 10.1021/jm500602h
BindingDB Entry DOI: 10.7270/Q2Q241TH
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)


Bioorg Med Chem Lett 5: 2517-2522 (1995)


Article DOI: 10.1016/0960-894X(95)00441-U
BindingDB Entry DOI: 10.7270/Q2959J1M
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration for 50% inhibition of activity of rat kidney enkephalinase


J Med Chem 29: 751-7 (1986)


Article DOI: 10.1021/jm00155a027
BindingDB Entry DOI: 10.7270/Q2HM57F3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Leukotriene A4 hydrolase


Bioorg Med Chem Lett 5: 2517-2522 (1995)


Article DOI: 10.1016/0960-894X(95)00441-U
BindingDB Entry DOI: 10.7270/Q2959J1M
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
MMDB

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Article
n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)


Bioorg Med Chem Lett 5: 2517-2522 (1995)


Article DOI: 10.1016/0960-894X(95)00441-U
BindingDB Entry DOI: 10.7270/Q2959J1M
More data for this
Ligand-Target Pair