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BDBM50036093 2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide::CHEMBL428848

SMILES: CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F

InChI Key: InChIKey=YFKGOHSTGWLLKN-UHFFFAOYSA-N

Data: 5 KI

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 5 hits for monomerid = 50036093   
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))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 37: 1259-61 (1994)


BindingDB Entry DOI: 10.7270/Q2251H7P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA


J Med Chem 38: 98-108 (1995)


BindingDB Entry DOI: 10.7270/Q2JW8CX7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

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


(Homo sapiens (Human))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 43: 4927-9 (2001)


BindingDB Entry DOI: 10.7270/Q25D8R3S
More data for this
Ligand-Target Pair