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11 similar compounds to monomer 50003161

Compile data set for download or QSAR
Wt: 451.4
BDBM50015863
Wt: 453.4
BDBM50015901
Wt: 467.4
BDBM50015904
Wt: 453.4
BDBM50015914
Wt: 409.4
BDBM50015916
Wt: 465.5
BDBM50015920
Wt: 439.4
BDBM50015922
Wt: 509.5
BDBM50015923
Wt: 467.4
BDBM50015924
Wt: 317.3
BDBM50015927
Wt: 485.5
BDBM50060370

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50015863,50015901,50015904,50015914,50015916,50015920,50015922,50015923,50015924,50015927,50060370   
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))
BDBM50015863
PNG
(3-Acetoxymethyl-7-benzyloxy-5,5,8-trioxo-5lambda*6...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](OCc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C21H25NO8S/c1-13(23)28-11-15-12-31(26,27)19-17(29-10-14-8-6-5-7-9-14)18(24)22(19)16(15)20(25)30-21(2,3)4/h5-9,17,19H,10-12H2,1-4H3/t17-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015901
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1cccc(c1)C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-4-3-5-12(6-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015904
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(=O)OC)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C20H21NO10S/c1-11(22)30-9-14-10-32(26,27)18-16(28-2)17(23)21(18)15(14)20(25)31-8-12-4-6-13(7-5-12)19(24)29-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015914
PNG
((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5la...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-3-5-12(6-4-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015916
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccccc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C18H19NO8S/c1-11(20)26-9-13-10-28(23,24)17-15(25-2)16(21)19(17)14(13)18(22)27-8-12-6-4-3-5-7-12/h3-7,15,17H,8-10H2,1-2H3/t15-,17+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015927
PNG
((S)-7-Methoxy-3-methyl-5,5,8-trioxo-5lambda*6*-thi...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(C)CS2(=O)=O
Show InChI InChI=1S/C13H19NO6S/c1-7-6-21(17,18)11-9(19-5)10(15)14(11)8(7)12(16)20-13(2,3)4/h9,11H,6H2,1-5H3/t9-,11?/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human sputum elastase (HSE)


Bioorg Med Chem Lett 6: 823-826 (1996)


Article DOI: 10.1016/0960-894X(96)00114-X
BindingDB Entry DOI: 10.7270/Q2CV4HR7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015923
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C23H27NO10S/c1-13(25)32-11-16-12-35(29,30)20-18(31-5)19(26)24(20)17(16)22(28)33-10-14-6-8-15(9-7-14)21(27)34-23(2,3)4/h6-9,18,20H,10-12H2,1-5H3/t18-,20+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015920
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(C)(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C22H27NO8S/c1-13(24)30-11-15-12-32(27,28)20-18(29-5)19(25)23(20)17(15)21(26)31-10-14-6-8-16(9-7-14)22(2,3)4/h6-9,18,20H,10-12H2,1-5H3/t18-,20+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015924
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1cccc(c1)C(=O)OC)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C20H21NO10S/c1-11(22)30-9-14-10-32(26,27)18-16(28-2)17(23)21(18)15(14)20(25)31-8-12-5-4-6-13(7-12)19(24)29-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015927
PNG
((S)-7-Methoxy-3-methyl-5,5,8-trioxo-5lambda*6*-thi...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(C)CS2(=O)=O
Show InChI InChI=1S/C13H19NO6S/c1-7-6-21(17,18)11-9(19-5)10(15)14(11)8(7)12(16)20-13(2,3)4/h9,11H,6H2,1-5H3/t9-,11?/m0/s1
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n/an/a 3.15E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)


J Med Chem 33: 2529-35 (1990)


Article DOI: 10.1021/jm00171a030
BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50060370
PNG
((S)-3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(c1ccccc1)c1ccccc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C24H23NO8S/c1-15(26)32-13-18-14-34(29,30)23-21(31-2)22(27)25(23)19(18)24(28)33-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20-21,23H,13-14H2,1-2H3/t21-,23?/m0/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase


J Med Chem 40: 3423-33 (1997)


Article DOI: 10.1021/jm970351x
BindingDB Entry DOI: 10.7270/Q22R3QRH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015922
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(OC)cc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C19H21NO9S/c1-11(21)28-9-13-10-30(24,25)18-16(27-3)17(22)20(18)15(13)19(23)29-8-12-4-6-14(26-2)7-5-12/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 33: 2522-8 (1990)


Article DOI: 10.1021/jm00171a029
BindingDB Entry DOI: 10.7270/Q2KH0M9J
More data for this
Ligand-Target Pair