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BDBM50066997 (3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carboxylic acid benzyl ester::CHEMBL2367632::benzyl (3aS,6aR)-6-allyl-4-(methylsulfonyl)-5-oxohexahydropyrrolo[3,2-b]pyrrole-1(2H)-carboxylate

SMILES: [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(C)(=O)=O

InChI Key: InChIKey=NVBQLAIMDONNNW-OWCLPIDISA-N

Data: 6 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50066997   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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Article
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n/an/a 0.0470n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)


Bioorg Med Chem Lett 11: 243-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00632-6
BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of human neutrophil elastase enzyme with a preincubation time of 40 min.


J Med Chem 41: 3919-22 (1998)


Article DOI: 10.1021/jm981026s
BindingDB Entry DOI: 10.7270/Q2X34WMC
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 4.06E+4n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Chymotrypsinogen with a preincubation time of 15 min


J Med Chem 41: 3919-22 (1998)


Article DOI: 10.1021/jm981026s
BindingDB Entry DOI: 10.7270/Q2X34WMC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 5.32E+4n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for inhition of thrombin with a preincubation time of 15 min.


J Med Chem 41: 3919-22 (1998)


Article DOI: 10.1021/jm981026s
BindingDB Entry DOI: 10.7270/Q2X34WMC
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of human neutrophil elastase enzyme with a preincubation time of 40 min.


J Med Chem 41: 3919-22 (1998)


Article DOI: 10.1021/jm981026s
BindingDB Entry DOI: 10.7270/Q2X34WMC
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES CS(=O)(=O)N1[C@H]2CCN([C@@H]2[C@@H](CC=C)C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 5.30E+4n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of cathepsin G with a preincubation time of 15 min


J Med Chem 41: 3919-22 (1998)


Article DOI: 10.1021/jm981026s
BindingDB Entry DOI: 10.7270/Q2X34WMC
More data for this
Ligand-Target Pair