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PubMed code 1433188

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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))
BDBM50003164
PNG
(1-[3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(O)=O)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C18H21N5O9S2/c1-21-18(19-12(24)13(25)20-21)33-6-8-7-34(30,31)16-11(32-2)15(27)23(16)10(8)14(26)22-5-3-4-9(22)17(28)29/h9,11,16H,3-7H2,1-2H3,(H,20,25)(H,28,29)/t9?,11-,16+/m0/s1
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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


Citation and Details
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003161
PNG
(3-Ethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-a...)
Show SMILES CCC1=C(N2[C@@H]([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H19NO8S/c1-3-11-9-28(24,25)16-14(26-2)15(20)19(16)13(11)18(23)27-8-10-4-6-12(7-5-10)17(21)22/h4-7,14,16H,3,8-9H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
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500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Second order rate constant for the in vitro inhibitory activity against human leukocyte elastase


Citation and Details
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50368407
PNG
(CHEMBL446371 | L-658758)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCC[C@H]1C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C16H20N2O9S/c1-8(19)27-6-9-7-28(24,25)15-12(26-2)14(21)18(15)11(9)13(20)17-5-3-4-10(17)16(22)23/h10,12,15H,3-7H2,1-2H3,(H,22,23)/t10-,12-,15+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity agaiinst HLE at 10 min (48 mM conc)


Citation and Details
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406689
PNG
(CHEMBL2114137)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCC[C@@H]1C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C16H20N2O9S/c1-8(19)27-6-9-7-28(24,25)15-12(26-2)14(21)18(15)11(9)13(20)17-5-3-4-10(17)16(22)23/h10,12,15H,3-7H2,1-2H3,(H,22,23)/t10-,12+,15-/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


Citation and Details
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003160
PNG
(CHEMBL435611 | [(3-Acetoxymethyl-7-methoxy-5,5,8-t...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(CC(O)=O)Cc1ccccc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C20H22N2O9S/c1-12(23)31-10-14-11-32(28,29)20-17(30-2)19(27)22(20)16(14)18(26)21(9-15(24)25)8-13-6-4-3-5-7-13/h3-7,17,20H,8-11H2,1-2H3,(H,24,25)/t17-,20+/m0/s1
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PubMed
6.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


Citation and Details
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003162
PNG
(CHEMBL123475 | {[7-Methoxy-5,5,8-trioxo-3-(pyridin...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)CC(O)=O)=C(CSc1ccccn1)CS2(=O)=O
Show InChI InChI=1S/C17H19N3O7S2/c1-19(7-12(21)22)15(23)13-10(8-28-11-5-3-4-6-18-11)9-29(25,26)17-14(27-2)16(24)20(13)17/h3-6,14,17H,7-9H2,1-2H3,(H,21,22)/t14-,17+/m0/s1
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4.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


Citation and Details
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003159
PNG
(3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]tri...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C17H21N5O7S2/c1-20-17(18-12(23)13(24)19-20)30-7-9-8-31(27,28)16-11(29-2)15(26)22(16)10(9)14(25)21-5-3-4-6-21/h11,16H,3-8H2,1-2H3,(H,19,24)/t11-,16+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Leukocyte Elastase


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%