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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50004184'   
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))
BDBM50004184
PNG
(4-(4-Chloro-benzenesulfonylaminocarbonyl)-N-((S)-1...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1Cc2ccccc2C1
Show InChI InChI=1S/C36H38ClF3N4O7S/c1-20(2)30(32(46)36(38,39)40)41-29(45)19-44(27-17-24-7-5-6-8-25(24)18-27)35(49)31(21(3)4)42-33(47)22-9-11-23(12-10-22)34(48)43-52(50,51)28-15-13-26(37)14-16-28/h5-16,20-21,27,30-31H,17-19H2,1-4H3,(H,41,45)(H,42,47)(H,43,48)/t30?,31-/m0/s1
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Article
PubMed
n/an/a 84n/an/an/an/a7.5n/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5


J Med Chem 35: 4795-808 (1993)


Article DOI: 10.1021/jm00104a004
BindingDB Entry DOI: 10.7270/Q2HX1BM5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50004184
PNG
(4-(4-Chloro-benzenesulfonylaminocarbonyl)-N-((S)-1...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1Cc2ccccc2C1
Show InChI InChI=1S/C36H38ClF3N4O7S/c1-20(2)30(32(46)36(38,39)40)41-29(45)19-44(27-17-24-7-5-6-8-25(24)18-27)35(49)31(21(3)4)42-33(47)22-9-11-23(12-10-22)34(48)43-52(50,51)28-15-13-26(37)14-16-28/h5-16,20-21,27,30-31H,17-19H2,1-4H3,(H,41,45)(H,42,47)(H,43,48)/t30?,31-/m0/s1
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n/an/a 84n/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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50004184
PNG
(4-(4-Chloro-benzenesulfonylaminocarbonyl)-N-((S)-1...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1Cc2ccccc2C1
Show InChI InChI=1S/C36H38ClF3N4O7S/c1-20(2)30(32(46)36(38,39)40)41-29(45)19-44(27-17-24-7-5-6-8-25(24)18-27)35(49)31(21(3)4)42-33(47)22-9-11-23(12-10-22)34(48)43-52(50,51)28-15-13-26(37)14-16-28/h5-16,20-21,27,30-31H,17-19H2,1-4H3,(H,41,45)(H,42,47)(H,43,48)/t30?,31-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


Bioorg Med Chem Lett 3: 773-778 (1993)


Article DOI: 10.1016/S0960-894X(01)81273-7
BindingDB Entry DOI: 10.7270/Q2FJ2GQ4
More data for this
Ligand-Target Pair