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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50037010   
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))
BDBM50095523
PNG
(CHEMBL285231 | [(S)-2-methyl-1-((S)-2-{(S)-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nnc(Cc2cccc(C)c2)o1
Show InChI InChI=1S/C33H41N5O6/c1-20(2)27(29(39)31-37-36-26(44-31)18-24-14-9-11-22(5)17-24)34-30(40)25-15-10-16-38(25)32(41)28(21(3)4)35-33(42)43-19-23-12-7-6-8-13-23/h6-9,11-14,17,20-21,25,27-28H,10,15-16,18-19H2,1-5H3,(H,34,40)(H,35,42)/t25-,27-,28-/m0/s1
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0.0250n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095526
PNG
(CHEMBL24058 | [(S)-2-methyl-1-((S)-2-{(S)-2-methyl...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1noc(Cc2cccc(C)c2)n1
Show InChI InChI=1S/C33H41N5O6/c1-20(2)27(29(39)30-34-26(44-37-30)18-24-14-9-11-22(5)17-24)35-31(40)25-15-10-16-38(25)32(41)28(21(3)4)36-33(42)43-19-23-12-7-6-8-13-23/h6-9,11-14,17,20-21,25,27-28H,10,15-16,18-19H2,1-5H3,(H,35,40)(H,36,42)/t25-,27-,28-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095530
PNG
((S)-2-(5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C28H29FN6O4/c1-16(2)22(23(37)25-33-34-27(39-25)28(3,4)18-8-6-5-7-9-18)32-21(36)15-35-24(31-14-20(30)26(35)38)17-10-12-19(29)13-11-17/h5-14,16,22H,15,30H2,1-4H3,(H,32,36)/t22-/m0/s1
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0.520n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095521
PNG
((S)-2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimi...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(Cc2cccc(C)c2)o1
Show InChI InChI=1S/C27H27FN6O4/c1-15(2)23(24(36)26-33-32-22(38-26)12-17-6-4-5-16(3)11-17)31-21(35)14-34-25(30-13-20(29)27(34)37)18-7-9-19(28)10-8-18/h4-11,13,15,23H,12,14,29H2,1-3H3,(H,31,35)/t23-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095519
PNG
((S)-2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimi...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H29FN6O6/c1-15(2)23(33-22(37)13-36-25(32-12-19(31)27(36)39)16-5-8-18(30)9-6-16)24(38)26-34-35-28(42-26)29(3,4)17-7-10-20-21(11-17)41-14-40-20/h5-12,15,23H,13-14,31H2,1-4H3,(H,33,37)/t23-/m0/s1
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1.18n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095525
PNG
((S)-2-(5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)c1cccc(C)c1
Show InChI InChI=1S/C29H31FN6O4/c1-16(2)23(24(38)26-34-35-28(40-26)29(4,5)19-8-6-7-17(3)13-19)33-22(37)15-36-25(32-14-21(31)27(36)39)18-9-11-20(30)12-10-18/h6-14,16,23H,15,31H2,1-5H3,(H,33,37)/t23-/m0/s1
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1.37n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098818
PNG
(2-{3-Methyl-2-[(pyridine-3-carbonyl)-amino]-butyry...)
Show SMILES CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C32H40N6O5/c1-18(2)24(26(39)29-36-37-31(43-29)32(5,6)7)34-28(41)23-15-20-11-8-9-12-22(20)17-38(23)30(42)25(19(3)4)35-27(40)21-13-10-14-33-16-21/h8-14,16,18-19,23-25H,15,17H2,1-7H3,(H,34,41)(H,35,40)/t23-,24-,25-/m0/s1
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1.66n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098833
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(Cc2ccccc2)o1
Show InChI InChI=1S/C26H25FN6O4/c1-15(2)22(23(35)25-32-31-21(37-25)12-16-6-4-3-5-7-16)30-20(34)14-33-24(29-13-19(28)26(33)36)17-8-10-18(27)11-9-17/h3-11,13,15,22H,12,14,28H2,1-2H3,(H,30,34)/t22-/m0/s1
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2.25n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098827
PNG
(2-(5-Amino-6-oxo-2-phenyl-6H-pyrimidin-1-yl)-N-{2-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccccc1)C(=O)c1nnc(o1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C28H30N6O4/c1-17(2)22(23(36)25-32-33-27(38-25)28(3,4)19-13-9-6-10-14-19)31-21(35)16-34-24(18-11-7-5-8-12-18)30-15-20(29)26(34)37/h5-15,17,22H,16,29H2,1-4H3,(H,31,35)/t22-/m0/s1
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2.55n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098817
PNG
(2-[2-(4-Fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(nccc1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C28H28FN5O4/c1-17(2)23(24(37)26-32-33-27(38-26)28(3,4)19-8-6-5-7-9-19)31-21(35)16-34-22(36)14-15-30-25(34)18-10-12-20(29)13-11-18/h5-15,17,23H,16H2,1-4H3,(H,31,35)/t23-/m0/s1
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3.35n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095527
PNG
((S)-2-(5-Amino-6-oxo-2-phenyl-6H-pyrimidin-1-yl)-N...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccccc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)/t17-/m0/s1
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3.59n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098830
PNG
(1-{3-Methyl-2-[(pyridine-3-carbonyl)-amino]-butyry...)
Show SMILES CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1[C@@H](Cc2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C31H38N6O5/c1-17(2)23(25(38)28-35-36-30(42-28)31(5,6)7)33-27(40)22-15-19-11-8-9-13-21(19)37(22)29(41)24(18(3)4)34-26(39)20-12-10-14-32-16-20/h8-14,16-18,22-24H,15H2,1-7H3,(H,33,40)(H,34,39)/t22-,23-,24-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095520
PNG
((S)-2-(5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C23H27FN6O4/c1-12(2)17(18(32)20-28-29-22(34-20)23(3,4)5)27-16(31)11-30-19(26-10-15(25)21(30)33)13-6-8-14(24)9-7-13/h6-10,12,17H,11,25H2,1-5H3,(H,27,31)/t17-/m0/s1
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6.38n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098823
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CCCCc1nnc(o1)C(=O)[C@@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(C)C
Show InChI InChI=1S/C23H27FN6O4/c1-4-5-6-18-28-29-22(34-18)20(32)19(13(2)3)27-17(31)12-30-21(26-11-16(25)23(30)33)14-7-9-15(24)10-8-14/h7-11,13,19H,4-6,12,25H2,1-3H3,(H,27,31)/t19-/m0/s1
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6.76n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098826
PNG
(2-(5-Amino-6-oxo-2-phenyl-6H-pyrimidin-1-yl)-N-{2-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccccc1)C(=O)c1nnc(o1)C1(C)CC1
Show InChI InChI=1S/C23H26N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3)9-10-23)26-16(30)12-29-19(14-7-5-4-6-8-14)25-11-15(24)21(29)32/h4-8,11,13,17H,9-10,12,24H2,1-3H3,(H,26,30)/t17-/m0/s1
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8.75n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098821
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)C
Show InChI InChI=1S/C22H25FN6O4/c1-11(2)17(18(31)21-28-27-20(33-21)12(3)4)26-16(30)10-29-19(25-9-15(24)22(29)32)13-5-7-14(23)8-6-13/h5-9,11-12,17H,10,24H2,1-4H3,(H,26,30)/t17-/m0/s1
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10.7n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095529
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C23H27FN6O4/c1-12(2)17(18(32)20-28-29-22(34-20)23(3,4)5)27-16(31)11-30-19(26-10-15(25)21(30)33)13-6-8-14(24)9-7-13/h6-10,12,17H,11,25H2,1-5H3,(H,27,31)
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11.8n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098815
PNG
(1-(2-Methanesulfonylamino-3-methyl-butyryl)-pyrrol...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C22H37N5O6S/c1-12(2)15(17(28)19-24-25-21(33-19)22(5,6)7)23-18(29)14-10-9-11-27(14)20(30)16(13(3)4)26-34(8,31)32/h12-16,26H,9-11H2,1-8H3,(H,23,29)/t14-,15-,16-/m0/s1
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12n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095522
PNG
(2-(5-Amino-6-oxo-2-phenyl-6H-pyrimidin-1-yl)-N-[1-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccccc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
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12.2n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098824
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)-c1cccnc1
Show InChI InChI=1S/C24H22FN7O4/c1-13(2)19(20(34)23-31-30-22(36-23)15-4-3-9-27-10-15)29-18(33)12-32-21(28-11-17(26)24(32)35)14-5-7-16(25)8-6-14/h3-11,13,19H,12,26H2,1-2H3,(H,29,33)/t19-/m0/s1
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13.9n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098819
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(C)o1
Show InChI InChI=1S/C20H21FN6O4/c1-10(2)16(17(29)19-26-25-11(3)31-19)24-15(28)9-27-18(23-8-14(22)20(27)30)12-4-6-13(21)7-5-12/h4-8,10,16H,9,22H2,1-3H3,(H,24,28)/t16-/m0/s1
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14n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095524
PNG
((S)-2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimi...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C1(C)CC1
Show InChI InChI=1S/C23H25FN6O4/c1-12(2)17(18(32)20-28-29-22(34-20)23(3)8-9-23)27-16(31)11-30-19(26-10-15(25)21(30)33)13-4-6-14(24)7-5-13/h4-7,10,12,17H,8-9,11,25H2,1-3H3,(H,27,31)/t17-/m0/s1
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15.3n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098816
PNG
(2-(5-Amino-6-oxo-2-pyridin-3-yl-6H-pyrimidin-1-yl)...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1cccnc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C22H27N7O4/c1-12(2)16(17(31)19-27-28-21(33-19)22(3,4)5)26-15(30)11-29-18(13-7-6-8-24-9-13)25-10-14(23)20(29)32/h6-10,12,16H,11,23H2,1-5H3,(H,26,30)/t16-/m0/s1
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16.6n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098828
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C(=O)[C@@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(C)C
Show InChI InChI=1S/C26H25FN6O5/c1-14(2)21(22(35)25-32-31-24(38-25)16-6-10-18(37-3)11-7-16)30-20(34)13-33-23(29-12-19(28)26(33)36)15-4-8-17(27)9-5-15/h4-12,14,21H,13,28H2,1-3H3,(H,30,34)/t21-/m0/s1
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21.2n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098832
PNG
(CHEMBL282947 | N-[1-(5-tert-Butyl-[1,3,4]oxadiazol...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(nccc1=O)-c1ccccc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C23H27N5O4/c1-14(2)18(19(31)21-26-27-22(32-21)23(3,4)5)25-16(29)13-28-17(30)11-12-24-20(28)15-9-7-6-8-10-15/h6-12,14,18H,13H2,1-5H3,(H,25,29)/t18-/m0/s1
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23.5n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098822
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C25H23FN6O4/c1-14(2)20(21(34)24-31-30-23(36-24)16-6-4-3-5-7-16)29-19(33)13-32-22(28-12-18(27)25(32)35)15-8-10-17(26)11-9-15/h3-12,14,20H,13,27H2,1-2H3,(H,29,33)/t20-/m0/s1
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24.8n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098814
PNG
(CHEMBL277194 | N-{2-Methyl-1-[5-(1-methyl-cyclopro...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(nccc1=O)-c1ccccc1)C(=O)c1nnc(o1)C1(C)CC1
Show InChI InChI=1S/C23H25N5O4/c1-14(2)18(19(31)21-26-27-22(32-21)23(3)10-11-23)25-16(29)13-28-17(30)9-12-24-20(28)15-7-5-4-6-8-15/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,25,29)/t18-/m0/s1
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26.4n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098812
PNG
(2-[2-(4-Fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(nccc1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C1(C)CC1
Show InChI InChI=1S/C23H24FN5O4/c1-13(2)18(19(32)21-27-28-22(33-21)23(3)9-10-23)26-16(30)12-29-17(31)8-11-25-20(29)14-4-6-15(24)7-5-14/h4-8,11,13,18H,9-10,12H2,1-3H3,(H,26,30)/t18-/m0/s1
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43.8n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095518
PNG
((S)-N-[1-(5-tert-Butyl-[1,3,4]oxadiazole-2-carbony...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(nccc1=O)-c1ccc(F)cc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C23H26FN5O4/c1-13(2)18(19(32)21-27-28-22(33-21)23(3,4)5)26-16(30)12-29-17(31)10-11-25-20(29)14-6-8-15(24)9-7-14/h6-11,13,18H,12H2,1-5H3,(H,26,30)/t18-/m0/s1
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44.3n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098831
PNG
(CHEMBL23952 | N-[1-(5-tert-Butyl-[1,3,4]oxadiazole...)
Show SMILES CC(C)[C@H](NC(=O)CN1c2ccccc2C(=NCC1=O)c1ccc(Cl)cc1)C(=O)c1nnc(o1)C(C)(C)C |c:16|
Show InChI InChI=1S/C28H30ClN5O4/c1-16(2)23(25(37)26-32-33-27(38-26)28(3,4)5)31-21(35)15-34-20-9-7-6-8-19(20)24(30-14-22(34)36)17-10-12-18(29)13-11-17/h6-13,16,23H,14-15H2,1-5H3,(H,31,35)/t23-/m0/s1
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57.8n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098834
PNG
(1-(3H-Imidazole-4-carbonyl)-2,3-dihydro-1H-indole-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1cnc[nH]1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C24H28N6O4/c1-13(2)18(19(31)21-28-29-23(34-21)24(3,4)5)27-20(32)17-10-14-8-6-7-9-16(14)30(17)22(33)15-11-25-12-26-15/h6-9,11-13,17-18H,10H2,1-5H3,(H,25,26)(H,27,32)/t17-,18-/m0/s1
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79.7n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098820
PNG
(2-[1-(5-tert-Butyl-[1,3,4]oxadiazole-2-carbonyl)-2...)
Show SMILES CC(C)OC(=O)N1[C@@H](Cc2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C24H32N4O5/c1-13(2)18(19(29)21-26-27-22(33-21)24(5,6)7)25-20(30)17-12-15-10-8-9-11-16(15)28(17)23(31)32-14(3)4/h8-11,13-14,17-18H,12H2,1-7H3,(H,25,30)/t17-,18-/m0/s1
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114n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098836
PNG
(CHEMBL24260 | N-[1-(5-tert-Butyl-[1,3,4]oxadiazole...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C25H30N6O5/c1-13(2)19(20(33)21-29-30-23(36-21)25(3,4)5)28-18(32)12-31-22(34)17(27-24(31)35)10-14-11-26-16-9-7-6-8-15(14)16/h6-9,11,13,19,26,34H,10,12H2,1-5H3,(H,27,35)(H,28,32)/t19-/m0/s1
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163n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098837
PNG
(2-(3H-Imidazole-4-carbonyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES CC(C)[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)c1cnc[nH]1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C25H30N6O4/c1-14(2)19(20(32)22-29-30-24(35-22)25(3,4)5)28-21(33)18-10-15-8-6-7-9-16(15)12-31(18)23(34)17-11-26-13-27-17/h6-9,11,13-14,18-19H,10,12H2,1-5H3,(H,26,27)(H,28,33)/t18?,19-/m0/s1
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309n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098813
PNG
(3-[1-(5-tert-Butyl-[1,3,4]oxadiazole-2-carbonyl)-2...)
Show SMILES CC(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C25H34N4O5/c1-14(2)19(20(30)22-27-28-23(34-22)25(5,6)7)26-21(31)18-12-16-10-8-9-11-17(16)13-29(18)24(32)33-15(3)4/h8-11,14-15,18-19H,12-13H2,1-7H3,(H,26,31)/t18-,19-/m0/s1
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725n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098825
PNG
(CHEMBL284433 | N-[1-(5-tert-Butyl-[1,3,4]oxadiazol...)
Show SMILES CC(C)Cc1[nH]c(=O)n(CC(=O)N[C@@H](C(C)C)C(=O)c2nnc(o2)C(C)(C)C)c1O
Show InChI InChI=1S/C20H31N5O5/c1-10(2)8-12-17(28)25(19(29)21-12)9-13(26)22-14(11(3)4)15(27)16-23-24-18(30-16)20(5,6)7/h10-11,14,28H,8-9H2,1-7H3,(H,21,29)(H,22,26)/t14-/m0/s1
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730n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098829
PNG
(CHEMBL23643 | N-[1-(5-tert-Butyl-[1,3,4]oxadiazole...)
Show SMILES CC(C)[C@H](NC(=O)Cn1c(O)c([nH]c1=O)C(C)C)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C19H29N5O5/c1-9(2)12(14(26)15-22-23-17(29-15)19(5,6)7)20-11(25)8-24-16(27)13(10(3)4)21-18(24)28/h9-10,12,27H,8H2,1-7H3,(H,20,25)(H,21,28)/t12-/m0/s1
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836n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098835
PNG
(CHEMBL284205 | N-[1-(5-tert-Butyl-[1,3,4]oxadiazol...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc(n1)-c1ccccc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1S/C24H28N4O4/c1-15(2)20(21(30)22-27-28-23(32-22)24(3,4)5)26-18(29)14-31-19-13-9-12-17(25-19)16-10-7-6-8-11-16/h6-13,15,20H,14H2,1-5H3,(H,26,29)/t20-/m0/s1
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4.28E+3n/an/an/an/an/an/an/an/a



Cortech, Inc.

Curated by ChEMBL


Assay Description
Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate


J Med Chem 44: 1268-85 (2001)


BindingDB Entry DOI: 10.7270/Q2B858VW
More data for this
Ligand-Target Pair