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15 similar compounds to monomer 50003160

Compile data set for download or QSAR
Wt: 416.4
BDBM50003163
Wt: 319.2
BDBM50015899
Wt: 446.4
BDBM50015902
Wt: 390.3
BDBM50015903
Wt: 346.3
BDBM50015905
Wt: 408.4
BDBM50015906
Wt: 446.4
BDBM50015907
Wt: 376.3
BDBM50015908
Wt: 374.4
BDBM50015910
Wt: 390.3
BDBM50015911
Wt: 422.4
BDBM50015913
Wt: 466.4
BDBM50015915
Wt: 460.4
BDBM50015919
Wt: 416.4
BDBM50368407
Wt: 416.4
BDBM50406689

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50003163,50015899,50015902,50015903,50015905,50015906,50015907,50015908,50015910,50015911,50015913,50015915,50015919,50368407,50406689   
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))
BDBM50003163
PNG
((S)-1-((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-tri...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(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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2.20n/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))
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)


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
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


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015907
PNG
(CHEMBL432765 | [(3-Acetoxymethyl-7-methoxy-5,5,8-t...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)CC(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C18H26N2O9S/c1-10(21)28-8-11-9-30(25,26)17-14(27-6)16(24)20(17)13(11)15(23)19(5)7-12(22)29-18(2,3)4/h14,17H,7-9H2,1-6H3/t14-,17+/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))
BDBM50015906
PNG
(Acetic acid 2-benzylcarbamoyl-7-methoxy-5,5,8-trio...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NCc1ccccc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C18H20N2O7S/c1-11(21)27-9-13-10-28(24,25)18-15(26-2)17(23)20(18)14(13)16(22)19-8-12-6-4-3-5-7-12/h3-7,15,18H,8-10H2,1-2H3,(H,19,22)/t15-,18+/m0/s1
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n/an/a 5.00E+3n/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))
BDBM50015908
PNG
(CHEMBL312438 | [(3-Acetoxymethyl-7-methoxy-5,5,8-t...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NCC(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C13H16N2O9S/c1-6(16)24-4-7-5-25(21,22)13-10(23-2)12(20)15(13)9(7)11(19)14-3-8(17)18/h10,13H,3-5H2,1-2H3,(H,14,19)(H,17,18)/t10-,13+/m0/s1
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n/an/a>5.00E+4n/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))
BDBM50015910
PNG
(Acetic acid 2-tert-butylcarbamoyl-7-methoxy-5,5,8-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NC(C)(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C15H22N2O7S/c1-8(18)24-6-9-7-25(21,22)14-11(23-5)13(20)17(14)10(9)12(19)16-15(2,3)4/h11,14H,6-7H2,1-5H3,(H,16,19)/t11-,14+/m0/s1
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n/an/a 800n/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))
BDBM50015911
PNG
(3-[(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NCCC(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C14H18N2O9S/c1-7(17)25-5-8-6-26(22,23)14-11(24-2)13(21)16(14)10(8)12(20)15-4-3-9(18)19/h11,14H,3-6H2,1-2H3,(H,15,20)(H,18,19)/t11-,14+/m0/s1
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n/an/a>5.00E+4n/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))
BDBM50015915
PNG
(4-{[((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-triox...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)Cc1ccc(cc1)C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C20H22N2O9S/c1-11(23)31-9-14-10-32(28,29)19-16(30-3)18(25)22(19)15(14)17(24)21(2)8-12-4-6-13(7-5-12)20(26)27/h4-7,16,19H,8-10H2,1-3H3,(H,26,27)/t16-,19+/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))
BDBM50015913
PNG
(Acetic acid 2-(benzyl-methyl-carbamoyl)-7-methoxy-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)Cc1ccccc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C19H22N2O7S/c1-12(22)28-10-14-11-29(25,26)19-16(27-3)18(24)21(19)15(14)17(23)20(2)9-13-7-5-4-6-8-13/h4-8,16,19H,9-11H2,1-3H3/t16-,19+/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))
BDBM50015919
PNG
(4-[(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NCCCC(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C19H28N2O9S/c1-11(22)29-9-12-10-31(26,27)18-15(28-5)17(25)21(18)14(12)16(24)20-8-6-7-13(23)30-19(2,3)4/h15,18H,6-10H2,1-5H3,(H,20,24)/t15-,18+/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))
BDBM50003163
PNG
((S)-1-((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-tri...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(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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n/an/an/an/an/an/a 1.80E+3n/an/a



Pharmacia Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
Tested for the rate constant against Human Leukocyte Elastase (HLE) inactivation


J Med Chem 37: 4003-19 (1994)


Article DOI: 10.1021/jm00049a020
BindingDB Entry DOI: 10.7270/Q2T43S5B
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015905
PNG
(Acetic acid 2-dimethylcarbamoyl-7-methoxy-5,5,8-tr...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C13H18N2O7S/c1-7(16)22-5-8-6-23(19,20)13-10(21-4)12(18)15(13)9(8)11(17)14(2)3/h10,13H,5-6H2,1-4H3/t10-,13+/m0/s1
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n/an/a 2.00E+3n/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))
BDBM50015903
PNG
(CHEMBL306251 | [((6R,7S)-3-Acetoxymethyl-7-methoxy...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)CC(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C14H18N2O9S/c1-7(17)25-5-8-6-26(22,23)14-11(24-3)13(21)16(14)10(8)12(20)15(2)4-9(18)19/h11,14H,4-6H2,1-3H3,(H,18,19)/t11-,14+/m0/s1
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n/an/a 5.00E+3n/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))
BDBM50015899
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)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C11H13NO8S/c1-5(13)20-3-6-4-21(17,18)10-8(19-2)9(14)12(10)7(6)11(15)16/h8,10H,3-4H2,1-2H3,(H,15,16)/t8-,10+/m0/s1
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n/an/a>5.00E+4n/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))
BDBM50015902
PNG
(3-[(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NCCC(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C18H26N2O9S/c1-10(21)28-8-11-9-30(25,26)17-14(27-5)16(24)20(17)13(11)15(23)19-7-6-12(22)29-18(2,3)4/h14,17H,6-9H2,1-5H3,(H,19,23)/t14-,17+/m0/s1
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n/an/a 1.00E+3n/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