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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50005147'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005147
PNG
((S)-1-{(S)-2-[4-(4-Bromo-benzenesulfonylaminocarbo...)
Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23-,24?/m0/s1
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Article
0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact


Bioorg Med Chem Lett 5: 319-324 (1995)


Article DOI: 10.1016/0960-894X(95)00028-R
BindingDB Entry DOI: 10.7270/Q22F7NDM
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005147
PNG
((S)-1-{(S)-2-[4-(4-Bromo-benzenesulfonylaminocarbo...)
Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23-,24?/m0/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)


Bioorg Med Chem Lett 5: 325-330 (1995)


Article DOI: 10.1016/0960-894X(95)00029-S
BindingDB Entry DOI: 10.7270/Q2XP74WV
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005147
PNG
((S)-1-{(S)-2-[4-(4-Bromo-benzenesulfonylaminocarbo...)
Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23-,24?/m0/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant


Bioorg Med Chem Lett 4: 1801-1806 (1994)


Article DOI: 10.1016/S0960-894X(01)80374-7
BindingDB Entry DOI: 10.7270/Q25M65PP
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005147
PNG
((S)-1-{(S)-2-[4-(4-Bromo-benzenesulfonylaminocarbo...)
Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23-,24?/m0/s1
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PubMed
0.620n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay


J Med Chem 40: 1876-85 (1997)


Article DOI: 10.1021/jm960819g
BindingDB Entry DOI: 10.7270/Q2X92BZJ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005147
PNG
((S)-1-{(S)-2-[4-(4-Bromo-benzenesulfonylaminocarbo...)
Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23-,24?/m0/s1
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PubMed
n/an/a 38n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 641-62 (1992)


Article DOI: 10.1021/jm00082a005
BindingDB Entry DOI: 10.7270/Q2K074X9
More data for this
Ligand-Target Pair