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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50066999'   
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))
BDBM50066999
PNG
((S)-3,3-Diethyl-2-[4-(4-methyl-piperazine-1-carbon...)
Show SMILES CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
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n/an/a 0.450n/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 at a concentration of 10


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))
BDBM50066999
PNG
((S)-3,3-Diethyl-2-[4-(4-methyl-piperazine-1-carbon...)
Show SMILES CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
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Article
PubMed
n/an/a 23n/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 0 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))
BDBM50066999
PNG
((S)-3,3-Diethyl-2-[4-(4-methyl-piperazine-1-carbon...)
Show SMILES CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 36n/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