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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'abood' and Initial = 'na'   
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))
BDBM50289953
PNG
(2-[1-(4-Bromo-phenyl)-ethylamino]-5-methyl-benzo[d...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50063719
PNG
(2-Isopropylamino-5-methyl-benzo[d][1,3]oxazin-4-on...)
Show SMILES CC(C)Nc1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C12H14N2O2/c1-7(2)13-12-14-9-6-4-5-8(3)10(9)11(15)16-12/h4-7H,1-3H3,(H,13,14)
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50289955
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289952
PNG
(6-Dimethylamino-5-methyl-2-(1-phenyl-ethylamino)-b...)
Show SMILES C[C@@H](Nc1nc2ccc(N(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C19H21N3O2/c1-12-16(22(3)4)11-10-15-17(12)18(23)24-19(21-15)20-13(2)14-8-6-5-7-9-14/h5-11,13H,1-4H3,(H,20,21)/t13-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289954
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1
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n/an/a 88n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50289954
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1
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n/an/a 92n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289953
PNG
(2-[1-(4-Bromo-phenyl)-ethylamino]-5-methyl-benzo[d...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289955
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289952
PNG
(6-Dimethylamino-5-methyl-2-(1-phenyl-ethylamino)-b...)
Show SMILES C[C@@H](Nc1nc2ccc(N(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C19H21N3O2/c1-12-16(22(3)4)11-10-15-17(12)18(23)24-19(21-15)20-13(2)14-8-6-5-7-9-14/h5-11,13H,1-4H3,(H,20,21)/t13-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289950
PNG
(4-Methoxy-N-[5-methyl-4-oxo-2-(1-phenyl-ethylamino...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c2c1C
Show InChI InChI=1S/C24H23N3O5S/c1-15-20(27-33(29,30)19-11-9-18(31-3)10-12-19)13-14-21-22(15)23(28)32-24(26-21)25-16(2)17-7-5-4-6-8-17/h4-14,16,27H,1-3H3,(H,25,26)/t16-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289953
PNG
(2-[1-(4-Bromo-phenyl)-ethylamino]-5-methyl-benzo[d...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
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n/an/a 460n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289956
PNG
(CHEMBL303117 | Pyridine-2-carboxylic acid [5-methy...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)c3ccccn3)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C23H20N4O3/c1-14-17(26-21(28)19-10-6-7-13-24-19)11-12-18-20(14)22(29)30-23(27-18)25-15(2)16-8-4-3-5-9-16/h3-13,15H,1-2H3,(H,25,27)(H,26,28)/t15-/m1/s1
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n/an/a 720n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289954
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1
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n/an/a 920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289951
PNG
(CHEMBL63952 | [5-Methyl-4-oxo-2-(1-phenyl-ethylami...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C22H25N3O4/c1-13-16(25-21(27)29-22(3,4)5)11-12-17-18(13)19(26)28-20(24-17)23-14(2)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)(H,25,27)/t14-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289955
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50063719
PNG
(2-Isopropylamino-5-methyl-benzo[d][1,3]oxazin-4-on...)
Show SMILES CC(C)Nc1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C12H14N2O2/c1-7(2)13-12-14-9-6-4-5-8(3)10(9)11(15)16-12/h4-7H,1-3H3,(H,13,14)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289948
PNG
(2-Dimethylamino-N-[5-methyl-4-oxo-2-(1-phenyl-ethy...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)CN(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-13-16(23-18(26)12-25(3)4)10-11-17-19(13)20(27)28-21(24-17)22-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H,22,24)(H,23,26)/t14-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50289949
PNG
(CHEMBL303802 | N-[5-Methyl-4-oxo-2-(1-phenyl-ethyl...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)CN3CCCC3)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C23H26N4O3/c1-15-18(25-20(28)14-27-12-6-7-13-27)10-11-19-21(15)22(29)30-23(26-19)24-16(2)17-8-4-3-5-9-17/h3-5,8-11,16H,6-7,12-14H2,1-2H3,(H,24,26)(H,25,28)/t16-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289948
PNG
(2-Dimethylamino-N-[5-methyl-4-oxo-2-(1-phenyl-ethy...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)CN(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-13-16(23-18(26)12-25(3)4)10-11-17-19(13)20(27)28-21(24-17)22-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H,22,24)(H,23,26)/t14-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50289952
PNG
(6-Dimethylamino-5-methyl-2-(1-phenyl-ethylamino)-b...)
Show SMILES C[C@@H](Nc1nc2ccc(N(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C19H21N3O2/c1-12-16(22(3)4)11-10-15-17(12)18(23)24-19(21-15)20-13(2)14-8-6-5-7-9-14/h5-11,13H,1-4H3,(H,20,21)/t13-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289950
PNG
(4-Methoxy-N-[5-methyl-4-oxo-2-(1-phenyl-ethylamino...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c2c1C
Show InChI InChI=1S/C24H23N3O5S/c1-15-20(27-33(29,30)19-11-9-18(31-3)10-12-19)13-14-21-22(15)23(28)32-24(26-21)25-16(2)17-7-5-4-6-8-17/h4-14,16,27H,1-3H3,(H,25,26)/t16-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50063719
PNG
(2-Isopropylamino-5-methyl-benzo[d][1,3]oxazin-4-on...)
Show SMILES CC(C)Nc1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C12H14N2O2/c1-7(2)13-12-14-9-6-4-5-8(3)10(9)11(15)16-12/h4-7H,1-3H3,(H,13,14)
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50289951
PNG
(CHEMBL63952 | [5-Methyl-4-oxo-2-(1-phenyl-ethylami...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C22H25N3O4/c1-13-16(25-21(27)29-22(3,4)5)11-12-17-18(13)19(26)28-20(24-17)23-14(2)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)(H,25,27)/t14-/m1/s1
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Article
n/an/a 4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50289951
PNG
(CHEMBL63952 | [5-Methyl-4-oxo-2-(1-phenyl-ethylami...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C22H25N3O4/c1-13-16(25-21(27)29-22(3,4)5)11-12-17-18(13)19(26)28-20(24-17)23-14(2)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)(H,25,27)/t14-/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)


Article DOI: 10.1016/S0960-894X(97)00368-5
BindingDB Entry DOI: 10.7270/Q2RR1Z6P
More data for this
Ligand-Target Pair