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Compile Data Set for Download or QSAR

Found 295 hits of kon data for polymerid = 50000232,5023,5749,5761,50000232,5023,5749,5761   
Target
(Institution)
LigandTarget
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))
BDBM50291939
PNG
((4S,7S)-7-Chloro-2-(2,2-dimethyl-propionyl)-3-meth...)
Show SMILES CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc1nnnn1C)C(=O)C(C)(C)C
Show InChI InChI=1S/C14H18ClN5O4S2/c1-6-8(9(21)14(2,3)4)20-10(22)7(15)11(20)26(23,24)12(6)25-13-16-17-18-19(13)5/h7,11-12H,1-5H3/t7-,11?,12-/m0/s1
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n/an/an/an/an/an/a 1n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291924
PNG
((4S,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-met...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc1nnnn1C)S2(=O)=O
Show InChI InChI=1S/C15H21N5O5S2/c1-7-8(10(21)15(2,3)4)20-11(22)9(25-6)12(20)27(23,24)13(7)26-14-16-17-18-19(14)5/h9,12-13H,1-6H3/t9-,12?,13-/m0/s1
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n/an/an/an/an/an/a 1n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291916
PNG
((S)-7-Chloro-2-(2,2-dimethyl-propionyl)-3-(1-methy...)
Show SMILES Cn1nnnc1SCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
Show InChI InChI=1S/C14H18ClN5O4S2/c1-14(2,3)10(21)9-7(5-25-13-16-17-18-19(13)4)6-26(23,24)12-8(15)11(22)20(9)12/h8,12H,5-6H2,1-4H3/t8-,12?/m0/s1
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n/an/an/an/an/an/a 1.20n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291921
PNG
((S)-3-Acetoxymethyl-7-chloro-5,5,8-trioxo-5lambda*...)
Show SMILES COC(=O)C1=C(COC(C)=O)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
Show InChI InChI=1S/C11H12ClNO7S/c1-5(14)20-3-6-4-21(17,18)10-7(12)9(15)13(10)8(6)11(16)19-2/h7,10H,3-4H2,1-2H3/t7-,10?/m0/s1
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n/an/an/an/an/an/a 1.30n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291928
PNG
((4S,7S)-2-Benzoyl-7-chloro-3-methyl-4-(1-methyl-1H...)
Show SMILES CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc1nnnn1C)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14ClN5O4S2/c1-8-11(12(23)9-6-4-3-5-7-9)22-13(24)10(17)14(22)28(25,26)15(8)27-16-18-19-20-21(16)2/h3-7,10,14-15H,1-2H3/t10-,14?,15-/m0/s1
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n/an/an/an/an/an/a 1.30n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291927
PNG
((S)-7-Chloro-2-(2,2-dimethyl-propionyl)-3-methoxym...)
Show SMILES COCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
Show InChI InChI=1S/C13H18ClNO5S/c1-13(2,3)10(16)9-7(5-20-4)6-21(18,19)12-8(14)11(17)15(9)12/h8,12H,5-6H2,1-4H3/t8-,12?/m0/s1
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n/an/an/an/an/an/a 1.5n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291948
PNG
(Acetic acid (S)-2-benzoyl-7-chloro-5,5,8-trioxo-5l...)
Show SMILES CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14ClNO6S/c1-9(19)24-7-11-8-25(22,23)16-12(17)15(21)18(16)13(11)14(20)10-5-3-2-4-6-10/h2-6,12,16H,7-8H2,1H3/t12-,16?/m0/s1
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n/an/an/an/an/an/a 1.5n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291918
PNG
(2alpha-(benzoyloxy)3-[(benzoyloxy)methyl]-4-(tert-...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)S2(=O)=O
Show InChI InChI=1S/C27H27NO9S/c1-27(2,3)21(29)19-18(15-36-24(31)16-11-7-5-8-12-16)26(37-25(32)17-13-9-6-10-14-17)38(33,34)23-20(35-4)22(30)28(19)23/h5-14,20,23,26H,15H2,1-4H3/t20-,23?,26-/m0/s1
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n/an/an/an/an/an/a 1.60n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280672
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-(1-methyl-1H-tetrazo...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(CSc1nnnn1C)CS2(=O)=O
Show InChI InChI=1S/C17H17N5O5S2/c1-21-17(18-19-20-21)28-8-11-9-29(25,26)16-14(27-2)15(24)22(16)12(11)13(23)10-6-4-3-5-7-10/h3-7,14,16H,8-9H2,1-2H3/t14-,16+/m0/s1
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n/an/an/an/an/an/a 1.80n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280676
PNG
((6R,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-(1-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)C(C)(C)C)=C(CSc1nnnn1C)CS2(=O)=O
Show InChI InChI=1S/C15H21N5O5S2/c1-15(2,3)11(21)9-8(6-26-14-16-17-18-19(14)4)7-27(23,24)13-10(25-5)12(22)20(9)13/h10,13H,6-7H2,1-5H3/t10-,13+/m0/s1
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n/an/an/an/an/an/a 1.90n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291942
PNG
(Benzoic acid (4S,7S)-2-(2,2-dimethyl-propionyl)-7-...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(CSc1nnnn1C)[C@@H](OC(=O)c1ccccc1)S2(=O)=O
Show InChI InChI=1S/C22H25N5O7S2/c1-22(2,3)16(28)14-13(11-35-21-23-24-25-26(21)4)20(34-19(30)12-9-7-6-8-10-12)36(31,32)18-15(33-5)17(29)27(14)18/h6-10,15,18,20H,11H2,1-5H3/t15-,18?,20-/m0/s1
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n/an/an/an/an/an/a>2n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015925
PNG
((S)-7-Methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanyl...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1nnnn1C)CS2(=O)=O
Show InChI InChI=1S/C15H21N5O6S2/c1-15(2,3)26-13(22)9-8(6-27-14-16-17-18-19(14)4)7-28(23,24)12-10(25-5)11(21)20(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
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n/an/an/an/an/an/a 2n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291950
PNG
(Acetic acid (4S,7S)-2-(2,2-dimethyl-propionyl)-7-m...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(COC(C)=O)[C@@H](Sc1nnnn1C)S2(=O)=O
Show InChI InChI=1S/C17H23N5O7S2/c1-8(23)29-7-9-10(12(24)17(2,3)4)22-13(25)11(28-6)14(22)31(26,27)15(9)30-16-18-19-20-21(16)5/h11,14-15H,7H2,1-6H3/t11-,14?,15-/m0/s1
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n/an/an/an/an/an/a 2n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291914
PNG
((S)-7-Chloro-2-(2,2-dimethyl-propionyl)-3-methyl-5...)
Show SMILES CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
Show InChI InChI=1S/C12H16ClNO4S/c1-6-5-19(17,18)11-7(13)10(16)14(11)8(6)9(15)12(2,3)4/h7,11H,5H2,1-4H3/t7-,11?/m0/s1
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n/an/an/an/an/an/a 2.10n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291931
PNG
((4S,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-4-(5-...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(CSC1=NNC(C)S1)[C@@H](SC1=NNC(C)S1)S2(=O)=O
Show InChI InChI=1S/C19H27N5O5S5/c1-8-20-22-17(31-8)30-7-10-11(13(25)19(3,4)5)24-14(26)12(29-6)15(24)34(27,28)16(10)33-18-23-21-9(2)32-18/h8-9,12,15-16,20-21H,7H2,1-6H3/t8?,9?,12-,15?,16-/m0/s1
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n/an/an/an/an/an/a 2.10n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291920
PNG
(Acetic acid (S)-7-chloro-5,5,8-trioxo-2-(3-oxo-but...)
Show SMILES CC(=O)CCC1=C(COC(C)=O)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
Show InChI InChI=1S/C13H16ClNO6S/c1-7(16)3-4-10-9(5-21-8(2)17)6-22(19,20)13-11(14)12(18)15(10)13/h11,13H,3-6H2,1-2H3/t11-,13?/m0/s1
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n/an/an/an/an/an/a 2.10n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291949
PNG
((4S,7S)-2-Benzoyl-7-methoxy-4-(1-methyl-1H-tetrazo...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)c1ccccc1)=C(CSc1nnnn1C)[C@@H](Sc1nnnn1C)S2(=O)=O
Show InChI InChI=1S/C19H19N9O5S3/c1-26-18(20-22-24-26)34-9-11-12(13(29)10-7-5-4-6-8-10)28-15(30)14(33-3)16(28)36(31,32)17(11)35-19-21-23-25-27(19)2/h4-8,14,16-17H,9H2,1-3H3/t14-,16?,17-/m0/s1
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n/an/an/an/an/an/a 2.20n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291943
PNG
(Acetic acid (S)-7-chloro-2-(2,2-dimethyl-propionyl...)
Show SMILES CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
Show InChI InChI=1S/C14H18ClNO6S/c1-7(17)22-5-8-6-23(20,21)13-9(15)12(19)16(13)10(8)11(18)14(2,3)4/h9,13H,5-6H2,1-4H3/t9-,13?/m0/s1
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n/an/an/an/an/an/a 2.30n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291919
PNG
((4S,7S)-2-Benzoyl-7-methoxy-3-methyl-4-(1-methyl-1...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)c1ccccc1)=C(C)[C@@H](Sc1nnnn1C)S2(=O)=O
Show InChI InChI=1S/C17H17N5O5S2/c1-9-11(12(23)10-7-5-4-6-8-10)22-14(24)13(27-3)15(22)29(25,26)16(9)28-17-18-19-20-21(17)2/h4-8,13,15-16H,1-3H3/t13-,15?,16-/m0/s1
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n/an/an/an/an/an/a 2.30n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291923
PNG
((4S,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-4-(1-...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(CSc1nnnn1C)[C@@H](Sc1nnnn1C)S2(=O)=O
Show InChI InChI=1S/C17H23N9O5S3/c1-17(2,3)11(27)9-8(7-32-15-18-20-22-24(15)4)14(33-16-19-21-23-25(16)5)34(29,30)13-10(31-6)12(28)26(9)13/h10,13-14H,7H2,1-6H3/t10-,13?,14-/m0/s1
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n/an/an/an/an/an/a 2.60n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291929
PNG
((4S,7S)-2-Benzoyl-7-methoxy-4-(5-methyl-2,5-dihydr...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)c1ccccc1)=C(CSC1=NNC(C)S1)[C@@H](SC1=NNC(C)S1)S2(=O)=O
Show InChI InChI=1S/C21H23N5O5S5/c1-10-22-24-20(33-10)32-9-13-14(15(27)12-7-5-4-6-8-12)26-17(28)16(31-3)18(26)36(29,30)19(13)35-21-25-23-11(2)34-21/h4-8,10-11,16,18-19,22-23H,9H2,1-3H3/t10?,11?,16-,18?,19-/m0/s1
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n/an/an/an/an/an/a 3.90n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291944
PNG
((S)-2-(2,2-Dimethyl-propionyl)-3-(6-hydroxy-2-meth...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C17H22N4O7S2/c1-17(2,3)11(22)9-8(6-29-16-18-12(23)13(24)19-20(16)4)7-30(26,27)15-10(28-5)14(25)21(9)15/h10,15H,6-7H2,1-5H3,(H,19,24)/t10-,15?/m0/s1
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n/an/an/an/an/an/a 4.5n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291937
PNG
(Acetic acid (S)-7-chloro-5,5,8-trioxo-2-phenylacet...)
Show SMILES CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C17H16ClNO6S/c1-10(20)25-8-12-9-26(23,24)17-14(18)16(22)19(17)15(12)13(21)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3/t14-,17?/m0/s1
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n/an/an/an/an/an/a 4.90n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291936
PNG
((4S,7S)-2-(2,2-Dimethyl-propionyl)-4-(6-hydroxy-2-...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc1nc(=O)c(=O)[nH]n1C)S2(=O)=O
Show InChI InChI=1S/C17H22N4O7S2/c1-7-8(10(22)17(2,3)4)21-13(25)9(28-6)14(21)30(26,27)15(7)29-16-18-11(23)12(24)19-20(16)5/h9,14-15H,1-6H3,(H,19,24)/t9-,14?,15-/m0/s1
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n/an/an/an/an/an/a 5.30n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291946
PNG
(Acetic acid (4S,7S)-7-chloro-2-(2,2-dimethyl-propi...)
Show SMILES CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc1nnnn1C)C(=O)C(C)(C)C
Show InChI InChI=1S/C16H20ClN5O6S2/c1-7(23)28-6-8-10(11(24)16(2,3)4)22-12(25)9(17)13(22)30(26,27)14(8)29-15-18-19-20-21(15)5/h9,13-14H,6H2,1-5H3/t9-,13?,14-/m0/s1
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n/an/an/an/an/an/a 5.70n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291935
PNG
(4-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]tri...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c1ccc(CSc3nc(=O)c(=O)[nH]n3C)cc1)S2(=O)=O
Show InChI InChI=1S/C25H28N4O9S2/c1-12-15(17(30)25(2,3)4)29-20(33)16(37-6)21(29)40(35,36)23(12)38-22(34)14-9-7-13(8-10-14)11-39-24-26-18(31)19(32)27-28(24)5/h7-10,16,21,23H,11H2,1-6H3,(H,27,32)/t16-,21?,23-/m0/s1
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n/an/an/an/an/an/a 7n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291926
PNG
(Acetic acid (S)-7-chloro-5,5,8-trioxo-2-propionyl-...)
Show SMILES CCC(=O)C1=C(COC(C)=O)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
Show InChI InChI=1S/C12H14ClNO6S/c1-3-8(16)10-7(4-20-6(2)15)5-21(18,19)12-9(13)11(17)14(10)12/h9,12H,3-5H2,1-2H3/t9-,12?/m0/s1
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n/an/an/an/an/an/a 7.30n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291945
PNG
((S)-2-Benzoyl-7-chloro-3-methyl-5,5-dioxo-5lambda*...)
Show SMILES CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)c1ccccc1
Show InChI InChI=1S/C14H12ClNO4S/c1-8-7-21(19,20)14-10(15)13(18)16(14)11(8)12(17)9-5-3-2-4-6-9/h2-6,10,14H,7H2,1H3/t10-,14?/m0/s1
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n/an/an/an/an/an/a 8n/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)

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/an/an/an/an/a 9.20n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50291754
PNG
(2-Amino-5-ethyl-benzo[d][1,3]oxazin-4-one | CHEMBL...)
Show SMILES CCc1cccc2nc(N)oc(=O)c12
Show InChI InChI=1S/C10H10N2O2/c1-2-6-4-3-5-7-8(6)9(13)14-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
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5.01E+3n/an/an/an/a 0.0000776 15.1n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406212
PNG
(CHEMBL357238)
Show SMILES COC(=O)[C@H](CC(C)C)Nc1nc2cc(C)cc(C)c2c(=O)o1
Show InChI InChI=1S/C17H22N2O4/c1-9(2)6-13(15(20)22-5)19-17-18-12-8-10(3)7-11(4)14(12)16(21)23-17/h7-9,13H,6H2,1-5H3,(H,18,19)/t13-/m0/s1
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1.26E+3n/an/an/an/a 0.0000200 15.8n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406303
PNG
(CHEMBL145690)
Show SMILES CCCCN(CCCC)c1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C17H24N2O2/c1-4-6-11-19(12-7-5-2)17-18-14-10-8-9-13(3)15(14)16(20)21-17/h8-10H,4-7,11-12H2,1-3H3
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398n/an/an/an/a 0.0000240 66.1n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406244
PNG
(CHEMBL444082)
Show SMILES Cc1cccc2nc(NCC(C)(C)C)oc(=O)c12
Show InChI InChI=1S/C14H18N2O2/c1-9-6-5-7-10-11(9)12(17)18-13(16-10)15-8-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
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251n/an/an/an/a 0.0000182 75.9n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50286678
PNG
((2S,2aR)-7-tert-Butyl-2-methoxy-3,3-dioxo-2,2a,3,4...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)csc1C(C)(C)C
Show InChI InChI=1S/C13H17NO4S2/c1-13(2,3)10-8-7(5-19-10)6-20(16,17)12-9(18-4)11(15)14(8)12/h5,9,12H,6H2,1-4H3/t9-,12+/m0/s1
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n/an/an/an/an/an/a 80n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant


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


(Homo sapiens (Human))
BDBM50280682
PNG
((6R,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-met...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)C(C)(C)C)=C(C)CS2(=O)=O
Show InChI InChI=1S/C13H19NO5S/c1-7-6-20(17,18)12-9(19-5)11(16)14(12)8(7)10(15)13(2,3)4/h9,12H,6H2,1-5H3/t9-,12+/m0/s1
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n/an/an/an/an/an/a 90n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant


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


(Homo sapiens (Human))
BDBM50280682
PNG
((6R,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-met...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)C(C)(C)C)=C(C)CS2(=O)=O
Show InChI InChI=1S/C13H19NO5S/c1-7-6-20(17,18)12-9(19-5)11(16)14(12)8(7)10(15)13(2,3)4/h9,12H,6H2,1-5H3/t9-,12+/m0/s1
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n/an/an/an/an/an/a 90n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant


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


(Homo sapiens (Human))
BDBM50280682
PNG
((6R,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-met...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)C(C)(C)C)=C(C)CS2(=O)=O
Show InChI InChI=1S/C13H19NO5S/c1-7-6-20(17,18)12-9(19-5)11(16)14(12)8(7)10(15)13(2,3)4/h9,12H,6H2,1-5H3/t9-,12+/m0/s1
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n/an/an/an/an/an/a 90n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase II (HLE-II) as second order rate constant


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


(Homo sapiens (Human))
BDBM50280682
PNG
((6R,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-met...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)C(C)(C)C)=C(C)CS2(=O)=O
Show InChI InChI=1S/C13H19NO5S/c1-7-6-20(17,18)12-9(19-5)11(16)14(12)8(7)10(15)13(2,3)4/h9,12H,6H2,1-5H3/t9-,12+/m0/s1
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n/an/an/an/an/an/a 90n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406196
PNG
(CHEMBL335798)
Show SMILES CC(C)N(C(C)C)c1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C15H20N2O2/c1-9(2)17(10(3)4)15-16-12-8-6-7-11(5)13(12)14(18)19-15/h6-10H,1-5H3
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398n/an/an/an/a 0.0000389 97.7n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406254
PNG
(CHEMBL344969)
Show SMILES CC(C)Nc1nc2cc(cc(C)c2c(=O)o1)N(C)C
Show InChI InChI=1S/C14H19N3O2/c1-8(2)15-14-16-11-7-10(17(4)5)6-9(3)12(11)13(18)19-14/h6-8H,1-5H3,(H,15,16)
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1.26E+3n/an/an/an/a 0.000129 102n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406210
PNG
(CHEMBL443745)
Show SMILES CCC(C)CNc1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C14H18N2O2/c1-4-9(2)8-15-14-16-11-7-5-6-10(3)12(11)13(17)18-14/h5-7,9H,4,8H2,1-3H3,(H,15,16)
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631n/an/an/an/a 0.0000741 112n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281004
PNG
(CHEMBL419820 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2C\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)11-9-5-8(19-14(9)12(11)17)6-10(16)18-13(2,3)4/h6-7,9,11,15H,5H2,1-4H3/b8-6+/t7-,9-,11-/m1/s1
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Article
3.20E+3n/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)


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


(Homo sapiens (Human))
BDBM50280675
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-methyl-5,5-dioxo-5la...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(C)CS2(=O)=O
Show InChI InChI=1S/C15H15NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h3-7,13,15H,8H2,1-2H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant


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


(Homo sapiens (Human))
BDBM50280675
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-methyl-5,5-dioxo-5la...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(C)CS2(=O)=O
Show InChI InChI=1S/C15H15NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h3-7,13,15H,8H2,1-2H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 130n/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)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280675
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-methyl-5,5-dioxo-5la...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(C)CS2(=O)=O
Show InChI InChI=1S/C15H15NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h3-7,13,15H,8H2,1-2H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant


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


(Homo sapiens (Human))
BDBM50280675
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-methyl-5,5-dioxo-5la...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(C)CS2(=O)=O
Show InChI InChI=1S/C15H15NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h3-7,13,15H,8H2,1-2H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase II (HLE-II) as second order rate constant


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


(Homo sapiens (Human))
BDBM50406306
PNG
(CHEMBL145107)
Show SMILES CCN(CC)c1nc2c(C)ccc(C)c2c(=O)o1
Show InChI InChI=1S/C14H18N2O2/c1-5-16(6-2)14-15-12-10(4)8-7-9(3)11(12)13(17)18-14/h7-8H,5-6H2,1-4H3
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100n/an/an/an/a 0.0000138 132n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281009
PNG
(CHEMBL74813 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C\C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5-/t6-,9+,11-/m1/s1
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1.20E+4n/an/an/an/an/a 150n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)


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


(Homo sapiens (Human))
BDBM50406280
PNG
(CHEMBL142397)
Show SMILES CC(C)CN(CC(C)C)c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C16H22N2O2/c1-11(2)9-18(10-12(3)4)16-17-14-8-6-5-7-13(14)15(19)20-16/h5-8,11-12H,9-10H2,1-4H3
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6.31E+3n/an/an/an/a 0.000977 151n/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Component deacylation rate constant for interaction with human leukocyte elastase


J Med Chem 33: 464-79 (1990)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281003
PNG
(CHEMBL306859 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(CN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)10-11(17)14-6-8(19-12(10)14)5-9(16)18-13(2,3)4/h5,7,10,12,15H,6H2,1-4H3/b8-5-/t7-,10+,12-/m1/s1
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Article
4.00E+3n/an/an/an/an/a 170n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)


Citation and Details
More data for this
Ligand-Target Pair
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