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BDBM50061024 (2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-methyl}-propyl)-carbamic acid methyl ester::CHEMBL79463::{(S)-2-Methyl-1-[(S)-2-((S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester::{2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester(ZD8321)

SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F

InChI Key: InChIKey=ZYLBZJKJNAYAFU-AVGNSLFASA-N

Data: 5 KI  1 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 6 hits for monomerid = 50061024   
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
Pancreatic elastase


(Sus scrofa)
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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13n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound for porcine Pancreatic elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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13n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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13n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
oral activity of the compound


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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149n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound for human pancreatic Chymotrypsinogen


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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6.66E+4n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound for human pancreatic trypsin


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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n/an/a>10n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity in human whole blood (HWB) elastase


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


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair