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USPatent US8569314

Compile data set for download or QSAR
Found 10 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))		BDBM104821
PNG
(US8569314, 9)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2S(C)(=O)=O)C#N)n2nc(N)nc2N1c1cccc(c1)C(F)(F)F |r,c:1|
Show InChI InChI=1S/C22H16F3N7O2S/c1-12-18(28-2)19(16-8-7-13(11-26)9-17(16)35(3,33)34)32-21(29-20(27)30-32)31(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1,3H3,(H2,27,30)/t19-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104822
PNG
(US8569314, 23)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2)C#N)n2nc(NC(=O)C3CCCCC3)nc2N1c1cccc(c1)C(F)(F)F |r,c:1|
Show InChI InChI=1S/C28H24F3N7O/c1-17-23(33-2)24(19-13-11-18(16-32)12-14-19)38-27(37(17)22-10-6-9-21(15-22)28(29,30)31)35-26(36-38)34-25(39)20-7-4-3-5-8-20/h6,9-15,20,24H,3-5,7-8H2,1H3,(H,34,36,39)/t24-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104826
PNG
(US8569314, 56)
Show SMILES CCNc1nc2N(C(C)=C([N+]#[C-])[C@@H](c3ccc(cc3)C#N)n2n1)c1cccc(c1)C(F)(F)F |r,t:8|
Show InChI InChI=1S/C23H18F3N7/c1-4-29-21-30-22-32(18-7-5-6-17(12-18)23(24,25)26)14(2)19(28-3)20(33(22)31-21)16-10-8-15(13-27)9-11-16/h5-12,20H,4H2,1-2H3,(H,29,31)/t20-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104824
PNG
(US8569314, 50)
Show SMILES CCOC(=O)Nc1nc2N(C(C)=C(C(c3ccc(cc3)C#N)n2n1)C(=O)OCC)c1cccc(c1)C(F)(F)F |c:11|
Show InChI InChI=1S/C26H23F3N6O4/c1-4-38-22(36)20-15(3)34(19-8-6-7-18(13-19)26(27,28)29)24-31-23(32-25(37)39-5-2)33-35(24)21(20)17-11-9-16(14-30)10-12-17/h6-13,21H,4-5H2,1-3H3,(H,32,33,37)
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104823
PNG
(US8569314, 35)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2S(C)(=O)=O)C#N)n2nc(NC(=O)C3CC3)nc2N1c1cccc(c1)C(F)(F)F |r,c:1|
Show InChI InChI=1S/C26H20F3N7O3S/c1-14-21(31-2)22(19-10-7-15(13-30)11-20(19)40(3,38)39)36-25(33-24(34-36)32-23(37)16-8-9-16)35(14)18-6-4-5-17(12-18)26(27,28)29/h4-7,10-12,16,22H,8-9H2,1,3H3,(H,32,34,37)/t22-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104825
PNG
(US8569314, 53)
Show SMILES CC1=C([N+]#[C-])[C@@H](c2ccc(cc2)C#N)n2nc(NC(=O)NCCO)nc2N1c1cccc(c1)C(F)(F)F |r,c:1|
Show InChI InChI=1S/C24H19F3N8O2/c1-14-19(29-2)20(16-8-6-15(13-28)7-9-16)35-23(32-21(33-35)31-22(37)30-10-11-36)34(14)18-5-3-4-17(12-18)24(25,26)27/h3-9,12,20,36H,10-11H2,1H3,(H2,30,31,33,37)/t20-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104820
PNG
(US8569314, 5)
Show SMILES CC1=C([N+]#[C-])C(c2ccc(cc2S(C)(=O)=O)C#N)n2nc(nc2N1c1cccc(c1)C(F)(F)F)N1C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C30H18F3N7O4S/c1-16-24(35-2)25(22-12-11-17(15-34)13-23(22)45(3,43)44)40-29(38(16)19-8-6-7-18(14-19)30(31,32)33)36-28(37-40)39-26(41)20-9-4-5-10-21(20)27(39)42/h4-14,25H,1,3H3
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n/an/a<0.300n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104828
PNG
(US8569314, 78)
Show SMILES CCOC(=O)C1=C(C)N(c2nc3cncnc3n2C1c1ccc(cc1)C#N)c1cccc(c1)C(F)(F)F |c:5|
Show InChI InChI=1S/C26H19F3N6O2/c1-3-37-24(36)21-15(2)34(19-6-4-5-18(11-19)26(27,28)29)25-33-20-13-31-14-32-23(20)35(25)22(21)17-9-7-16(12-30)8-10-17/h4-11,13-14,22H,3H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104829
PNG
(US8569314, 90)
Show SMILES CCOC(=O)C1=C(C)N(c2nccn2[C@@H]1c1ccc(cc1)C#N)c1cccc(c1)C(F)(F)F |r,c:5|
Show InChI InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/t21-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM104827
PNG
(US8569314, 67)
Show SMILES CC(C)c1nc2N(C(C)=C([N+]#[C-])C(c3ccc(cc3)C#N)n2n1)c1cccc(c1)C(F)(F)F |t:8|
Show InChI InChI=1S/C24H19F3N6/c1-14(2)22-30-23-32(19-7-5-6-18(12-19)24(25,26)27)15(3)20(29-4)21(33(23)31-22)17-10-8-16(13-28)9-11-17/h5-12,14,21H,1-3H3
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n/an/a 85n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amido...

US Patent US8569314 (2013)


BindingDB Entry DOI: 10.7270/Q2FJ2FF4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%