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USPatent US8580800

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Neutrophil elastase


(Homo sapiens (Human))
BDBM105226
PNG
(US8580800, 2)
Show SMILES CN1CC2=C(C(NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2S(C)(=O)=O)C#N)C(=O)N1 |t:3|
Show InChI InChI=1S/C22H18F3N5O4S/c1-29-11-16-18(20(31)28-29)19(15-7-6-12(10-26)8-17(15)35(2,33)34)27-21(32)30(16)14-5-3-4-13(9-14)22(23,24)25/h3-9,19H,11H2,1-2H3,(H,27,32)(H,28,31)
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US Patent
n/an/a 3n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105231
PNG
(US8580800, 23)
Show SMILES CN(C)C(=O)CN1[C@@H](C2=C(CN(C)NC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C25H23F3N6O3/c1-31(2)20(35)14-33-22(16-9-7-15(12-29)8-10-16)21-19(13-32(3)30-23(21)36)34(24(33)37)18-6-4-5-17(11-18)25(26,27)28/h4-11,22H,13-14H2,1-3H3,(H,30,36)/t22-/m1/s1
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US Patent
n/an/a 4n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105227
PNG
(US8580800, 4)
Show SMILES CN1CC2=C(C(NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2C(F)(F)F)C#N)C(=O)N1 |t:3|
Show InChI InChI=1S/C22H15F6N5O2/c1-32-10-16-17(19(34)31-32)18(14-6-5-11(9-29)7-15(14)22(26,27)28)30-20(35)33(16)13-4-2-3-12(8-13)21(23,24)25/h2-8,18H,10H2,1H3,(H,30,35)(H,31,34)
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US Patent
n/an/a 10n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105232
PNG
(US8580800, 27)
Show SMILES NC(=O)CN1[C@@H](C2=C(CN(CCO)NC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N |r,t:6|
Show InChI InChI=1S/C24H21F3N6O4/c25-24(26,27)16-2-1-3-17(10-16)33-18-12-31(8-9-34)30-22(36)20(18)21(32(23(33)37)13-19(29)35)15-6-4-14(11-28)5-7-15/h1-7,10,21,34H,8-9,12-13H2,(H2,29,35)(H,30,36)/t21-/m1/s1
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US Patent
n/an/a 11n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105230
PNG
(US8580800, 17)
Show SMILES CCN1CC2=C([C@H](NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1 |r,t:4|
Show InChI InChI=1S/C22H18F3N5O2/c1-2-29-12-17-18(20(31)28-29)19(14-8-6-13(11-26)7-9-14)27-21(32)30(17)16-5-3-4-15(10-16)22(23,24)25/h3-10,19H,2,12H2,1H3,(H,27,32)(H,28,31)/t19-/m1/s1
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n/an/a 16n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105229
PNG
(US8580800, 9)
Show SMILES FC(F)(F)c1cccc(c1)N1C(=O)N[C@@H](C2=C1CN(CCN1CCOCC1)NC2=O)c1ccc(cc1)C#N |r,c:16|
Show InChI InChI=1S/C26H25F3N6O3/c27-26(28,29)19-2-1-3-20(14-19)35-21-16-34(9-8-33-10-12-38-13-11-33)32-24(36)22(21)23(31-25(35)37)18-6-4-17(15-30)5-7-18/h1-7,14,23H,8-13,16H2,(H,31,37)(H,32,36)/t23-/m1/s1
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n/an/a 23n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105233
PNG
(US8580800, 31)
Show SMILES CN1CC2=C([C@H](NC(=O)N2c2ccc(F)c(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1 |r,t:3|
Show InChI InChI=1S/C21H15F4N5O2/c1-29-10-16-17(19(31)28-29)18(12-4-2-11(9-26)3-5-12)27-20(32)30(16)13-6-7-15(22)14(8-13)21(23,24)25/h2-8,18H,10H2,1H3,(H,27,32)(H,28,31)/t18-/m1/s1
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n/an/a 28n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM105225
PNG
(US8580800, 1)
Show SMILES CN1CC2=C([C@H](NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1 |r,t:3|
Show InChI InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
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US Patent
n/an/a 28n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neutrophil elastase


(Homo sapiens (Human))
BDBM105228
PNG
(US8580800, 8)
Show SMILES Fc1ccccc1CN1CC2=C([C@H](NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1 |r,t:11|
Show InChI InChI=1S/C27H19F4N5O2/c28-21-7-2-1-4-18(21)14-35-15-22-23(25(37)34-35)24(17-10-8-16(13-32)9-11-17)33-26(38)36(22)20-6-3-5-19(12-20)27(29,30)31/h1-12,24H,14-15H2,(H,33,38)(H,34,37)/t24-/m1/s1
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n/an/a 32n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%