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BDBM50015857 3-Acetoxymethyl-5,5,8-trioxo-7-phenylacetoxy-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester::CHEMBL421718

SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C

InChI Key: InChIKey=SSACDUNHDNYWAZ-AZUAARDMSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50015857   
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
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50015857
PNG
(3-Acetoxymethyl-5,5,8-trioxo-7-phenylacetoxy-5lamb...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H25NO9S/c1-13(24)30-11-15-12-33(28,29)20-18(31-16(25)10-14-8-6-5-7-9-14)19(26)23(20)17(15)21(27)32-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
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Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of alpha-chymotrypsin enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50015857
PNG
(3-Acetoxymethyl-5,5,8-trioxo-7-phenylacetoxy-5lamb...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H25NO9S/c1-13(24)30-11-15-12-33(28,29)20-18(31-16(25)10-14-8-6-5-7-9-14)19(26)23(20)17(15)21(27)32-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of Porcine pancreatic elastase (PPE) enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015857
PNG
(3-Acetoxymethyl-5,5,8-trioxo-7-phenylacetoxy-5lamb...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H25NO9S/c1-13(24)30-11-15-12-33(28,29)20-18(31-16(25)10-14-8-6-5-7-9-14)19(26)23(20)17(15)21(27)32-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50015857
PNG
(3-Acetoxymethyl-5,5,8-trioxo-7-phenylacetoxy-5lamb...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H25NO9S/c1-13(24)30-11-15-12-33(28,29)20-18(31-16(25)10-14-8-6-5-7-9-14)19(26)23(20)17(15)21(27)32-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
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UniChem

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Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of Trypsin


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair