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Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'li' and Initial = 'vm'   
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))
BDBM50120437
PNG
(CHEMBL3617973)
Show SMILES CN1[C@@H](C(C#N)=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/s2
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0.0800n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035500
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120430
PNG
(CHEMBL3617964)
Show SMILES Cc1c(cc(C(=O)NCc2ccc(cn2)S(C)(=O)=O)c(=O)n1-c1cccc(c1)C(F)(F)F)-c1ccnn1C
Show InChI InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
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12n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val 7-amido-4-methylcoumarin as substrate preincubated for 15 mins followed by subs...


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
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=1/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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12n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120426
PNG
(CHEMBL3617968)
Show SMILES CC(=O)C1=C(C)N(C(=O)N[C@@H]1c1ccc(nc1)C#N)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/s2
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15n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120433
PNG
(ONO-5046.NA | SIVELESTAT SODIUM | Sivelestat Sodiu...)
Show SMILES [Na+].CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC([O-])=O
Show InChI InChI=1S/C20H22N2O7S.Na/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);/q;+1/p-1
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200n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using suc-Ala-Pro-Ala-pNA as substrate after 30 mins by spectrophotometric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50349435
PNG
(CHEMBL1808549)
Show SMILES CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O
Show InChI InChI=1/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)
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1.40E+3n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120428
PNG
(CHEMBL3617966)
Show SMILES CNC(=O)c1cc(-c2ccnn2-c2ccc(cc2)C#N)c(C)n(-c2cccc(c2)C(F)(F)F)c1=O
Show InChI InChI=1S/C25H18F3N5O2/c1-15-20(22-10-11-31-33(22)18-8-6-16(14-29)7-9-18)13-21(23(34)30-2)24(35)32(15)19-5-3-4-17(12-19)25(26,27)28/h3-13H,1-2H3,(H,30,34)
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n/an/a 0.210n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Phosphodiesterase 5 (PDE5)


(Homo sapiens (Human))
BDBM312960
PNG
(3-[1-(2,3-Difluoro-4-methylbenzyl)-5-fluoro-6-meth...)
Show SMILES Cc1ccc(Cn2nc(-c3nnc4c(NC(=O)C4(C)C)n3)c3cc(F)c(C)nc23)c(F)c1F
Show InChI InChI=1S/C22H18F3N7O/c1-9-5-6-11(15(25)14(9)24)8-32-20-12(7-13(23)10(2)26-20)16(31-32)18-27-19-17(29-30-18)22(3,4)21(33)28-19/h5-7H,8H2,1-4H3,(H,27,28,30,33)
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US Patent
n/an/a 0.25n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To determine their in vitro action on human PDE 5, the test substances are dissolved in 100% DMSO and serially diluted. Typically, dilution series (1...


US Patent US9605008 (2017)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q2DZ0BC2
More data for this
Ligand-Target Pair
Leukocyte 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
Show InChI InChI=1/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
Leukocyte 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
Show InChI InChI=1/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-/s2
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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
Leukocyte 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
Show InChI InChI=1/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-/s2
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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
Leukocyte 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
Show InChI InChI=1/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-/s2
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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
Leukocyte 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
Show InChI InChI=1/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
Leukocyte 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
Show InChI InChI=1/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-/s2
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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
Leukocyte 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
Show InChI InChI=1/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-/s2
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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
Leukocyte elastase


(Homo sapiens (Human))
BDBM189812
PNG
(US9174997, 10)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NCCO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C24H20F3N5O5S/c1-14-20(29-2)21(18-8-7-15(13-28)11-19(18)38(3,36)37)32(22(34)30-9-10-33)23(35)31(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,33H,9-10H2,1,3H3,(H,30,34)/t21-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189813
PNG
(US9174997, 12)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NN(CCO)CCO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C26H25F3N6O6S/c1-16-22(31-2)23(20-8-7-17(15-30)13-21(20)42(3,40)41)35(24(38)32-33(9-11-36)10-12-37)25(39)34(16)19-6-4-5-18(14-19)26(27,28)29/h4-8,13-14,23,36-37H,9-12H2,1,3H3,(H,32,38)/t23-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189814
PNG
(US9174997, 14)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NCCOCCO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C26H24F3N5O6S/c1-16-22(31-2)23(20-8-7-17(15-30)13-21(20)41(3,38)39)34(24(36)32-9-11-40-12-10-35)25(37)33(16)19-6-4-5-18(14-19)26(27,28)29/h4-8,13-14,23,35H,9-12H2,1,3H3,(H,32,36)/t23-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189815
PNG
(US9174997, 18)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CC[C@H](O)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C26H22F3N5O5S/c1-15-22(31-2)23(20-8-7-16(13-30)11-21(20)40(3,38)39)34(24(36)32-10-9-19(35)14-32)25(37)33(15)18-6-4-5-17(12-18)26(27,28)29/h4-8,11-12,19,23,35H,9-10,14H2,1,3H3/t19-,23+/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189818
PNG
(US9174997, 27)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(C)(=O)=O)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C22H17F3N4O5S2/c1-13-19(27-2)20(17-9-8-14(12-26)10-18(17)35(3,31)32)29(36(4,33)34)21(30)28(13)16-7-5-6-15(11-16)22(23,24)25/h5-11,20H,1,3-4H3/t20-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189819
PNG
(US9174997, 32)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)C1CC1)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C24H19F3N4O5S2/c1-14-21(29-2)22(19-10-7-15(13-28)11-20(19)37(3,33)34)31(38(35,36)18-8-9-18)23(32)30(14)17-6-4-5-16(12-17)24(25,26)27/h4-7,10-12,18,22H,8-9H2,1,3H3/t22-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189820
PNG
(US9174997, 33)
Show SMILES CN1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C22H17F3N4O3S/c1-13-19(27-2)20(17-9-8-14(12-26)10-18(17)33(4,31)32)28(3)21(30)29(13)16-7-5-6-15(11-16)22(23,24)25/h5-11,20H,1,3-4H3/t20-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189821
PNG
(US9174997, 36)
Show SMILES CN1CC2=C([C@H](N(C(=O)N2c2cccc(c2)C(F)(F)F)S(C)(=O)=O)c2ccc(cc2S(C)(=O)=O)C#N)C1=O
Show InChI InChI=1/C23H19F3N4O6S2/c1-28-12-17-19(21(28)31)20(16-8-7-13(11-27)9-18(16)37(2,33)34)30(38(3,35)36)22(32)29(17)15-6-4-5-14(10-15)23(24,25)26/h4-10,20H,12H2,1-3H3/t20-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189822
PNG
(US9174997, 41)
Show SMILES CSc1cc(ccc1[C@H]1NC(=O)N(C(C)=C1[N+]#[C-])c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1/C21H15F3N4OS/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)30-3)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189823
PNG
(US9174997, 43 (Diastereomer 1))
Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1[S@](C)=O)C#N
Show InChI InChI=1/C21H15F3N4O2S/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)31(3)30)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-,31+/s2
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n/an/a 0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189831
PNG
(US9174997, 51)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CC(O)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C25H20F3N5O5S/c1-14-21(30-2)22(19-8-7-15(11-29)9-20(19)39(3,37)38)33(23(35)31-12-18(34)13-31)24(36)32(14)17-6-4-5-16(10-17)25(26,27)28/h4-10,18,22,34H,12-13H2,1,3H3/t22-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189835
PNG
(US9174997, 55)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CCC[C@@H](N)C2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C27H25F3N6O4S/c1-16-23(33-2)24(21-10-9-17(14-31)12-22(21)41(3,39)40)36(25(37)34-11-5-7-19(32)15-34)26(38)35(16)20-8-4-6-18(13-20)27(28,29)30/h4,6,8-10,12-13,19,24H,5,7,11,15,32H2,1,3H3/t19-,24-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189921
PNG
(US9174997, 141)
Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(=O)(=O)c1ccccc1)C#N
Show InChI InChI=1/C26H17F3N4O3S/c1-16-23(31-2)24(32-25(34)33(16)19-8-6-7-18(14-19)26(27,28)29)21-12-11-17(15-30)13-22(21)37(35,36)20-9-4-3-5-10-20/h3-14,24H,1H3,(H,32,34)/t24-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189924
PNG
(US9174997, 144)
Show SMILES CC1=C([C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(C)(=O)=O)c1ccc(cc1S(C)(=O)=O)C#N)C(=O)OCCO
Show InChI InChI=1/C24H22F3N3O8S2/c1-14-20(22(32)38-10-9-31)21(18-8-7-15(13-28)11-19(18)39(2,34)35)30(40(3,36)37)23(33)29(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,31H,9-10H2,1-3H3/t21-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120436
PNG
(CHEMBL3617972)
Show SMILES CC1=C(C#N)[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/s2
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n/an/a<0.300n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM189860
PNG
(US9174997, 80)
Show SMILES CC(O)CN(CC(C)O)C(=O)N1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C28H28F3N5O6S/c1-16(37)14-34(15-17(2)38)26(39)36-25(22-10-9-19(13-32)11-23(22)43(5,41)42)24(33-4)18(3)35(27(36)40)21-8-6-7-20(12-21)28(29,30)31/h6-12,16-17,25,37-38H,14-15H2,1-3,5H3/t16?,17?,25-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189865
PNG
(US9174997, 85)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)NC(C)(C)CO)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C26H24F3N5O5S/c1-15-21(31-4)22(19-10-9-16(13-30)11-20(19)40(5,38)39)34(23(36)32-25(2,3)14-35)24(37)33(15)18-8-6-7-17(12-18)26(27,28)29/h6-12,22,35H,14H2,1-3,5H3,(H,32,36)/t22-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189871
PNG
(US9174997, 91)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C27H18F4N4O5S2/c1-16-24(33-2)25(22-12-7-17(15-32)13-23(22)41(3,37)38)35(42(39,40)21-10-8-19(28)9-11-21)26(36)34(16)20-6-4-5-18(14-20)27(29,30)31/h4-14,25H,1,3H3/t25-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189876
PNG
(US9174997, 96)
Show SMILES Cc1c(cnn1C(F)F)S(=O)(=O)N1[C@@H](C([N+]#[C-])=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C26H19F5N6O5S2/c1-14-21(13-34-36(14)24(27)28)44(41,42)37-23(19-9-8-16(12-32)10-20(19)43(4,39)40)22(33-3)15(2)35(25(37)38)18-7-5-6-17(11-18)26(29,30)31/h5-11,13,23-24H,1-2,4H3/t23-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189883
PNG
(US9174997, 103)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N1c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccccc1C#N)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C28H18F3N5O5S2/c1-17-25(34-2)26(22-12-11-18(15-32)13-24(22)42(3,38)39)36(43(40,41)23-10-5-4-7-19(23)16-33)27(37)35(17)21-9-6-8-20(14-21)28(29,30)31/h4-14,26H,1,3H3/t26-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189896
PNG
(US9174997, 116)
Show SMILES CC1=C([N+]#[C-])[C@H](N(CC#N)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C23H16F3N5O3S/c1-14-20(29-2)21(18-8-7-15(13-28)11-19(18)35(3,33)34)30(10-9-27)22(32)31(14)17-6-4-5-16(12-17)23(24,25)26/h4-8,11-12,21H,10H2,1,3H3/t21-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189900
PNG
(US9174997, 120)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)OCc2ccccc2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C29H21F3N4O5S/c1-18-25(34-2)26(23-13-12-20(16-33)14-24(23)42(3,39)40)36(28(38)41-17-19-8-5-4-6-9-19)27(37)35(18)22-11-7-10-21(15-22)29(30,31)32/h4-15,26H,17H2,1,3H3/t26-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189908
PNG
(US9174997, 128)
Show SMILES CCS(=O)(=O)c1cc(ccc1[C@H]1N(C)C(=O)N(C(C)=C1[N+]#[C-])c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1/C23H19F3N4O3S/c1-5-34(32,33)19-11-15(13-27)9-10-18(19)21-20(28-3)14(2)30(22(31)29(21)4)17-8-6-7-16(12-17)23(24,25)26/h6-12,21H,5H2,1-2,4H3/t21-/s2
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n/an/a<0.300n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189817
PNG
(US9174997, 22)
Show SMILES CC1=C([N+]#[C-])[C@H](N(CC(N)=O)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C23H18F3N5O4S/c1-13-20(29-2)21(17-8-7-14(11-27)9-18(17)36(3,34)35)30(12-19(28)32)22(33)31(13)16-6-4-5-15(10-16)23(24,25)26/h4-10,21H,12H2,1,3H3,(H2,28,32)/t21-/s2
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n/an/a 0.450n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189811
PNG
(US9174997, 6)
Show SMILES CC1=C([N+]#[C-])[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C21H15F3N4O3S/c1-12-18(26-2)19(16-8-7-13(11-25)9-17(16)32(3,30)31)27-20(29)28(12)15-6-4-5-14(10-15)21(22,23)24/h4-10,19H,1,3H3,(H,27,29)/t19-/s2
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n/an/a 0.5n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120429
PNG
(CHEMBL3617965)
Show SMILES Cc1c(cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(c1)C(F)(F)F)[S+]([O-])c1ccc(cc1)C#N
Show InChI InChI=1/C28H25F3N4O4S/c1-18-24(40(39)22-10-8-19(17-32)9-11-22)16-23(26(37)33-12-4-14-34-13-3-7-25(34)36)27(38)35(18)21-6-2-5-20(15-21)28(29,30)31/h2,5-6,8-11,15-16H,3-4,7,12-14H2,1H3,(H,33,37)
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n/an/a 0.5n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Phosphodiesterase 5 (PDE5)


(Homo sapiens (Human))
BDBM312961
PNG
(3-[1-(2,3-Difluoro-4-methylbenzyl)-6-methyl-1H-pyr...)
Show SMILES Cc1ccc2c(nn(Cc3ccc(C)c(F)c3F)c2n1)-c1nnc2c(NC(=O)C2(C)C)n1
Show InChI InChI=1S/C22H19F2N7O/c1-10-5-7-12(15(24)14(10)23)9-31-20-13(8-6-11(2)25-20)16(30-31)18-26-19-17(28-29-18)22(3,4)21(32)27-19/h5-8H,9H2,1-4H3,(H,26,27,29,32)
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n/an/a 0.650n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To determine their in vitro action on human PDE 5, the test substances are dissolved in 100% DMSO and serially diluted. Typically, dilution series (1...


US Patent US9605008 (2017)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q2DZ0BC2
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM189849
PNG
(US9174997, 69)
Show SMILES CC1=C([N+]#[C-])[C@H](N(C(=O)N2CCN(CC2)c2ccccn2)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C31H26F3N7O4S/c1-20-27(36-2)28(24-11-10-21(19-35)17-25(24)46(3,44)45)41(30(43)40(20)23-8-6-7-22(18-23)31(32,33)34)29(42)39-15-13-38(14-16-39)26-9-4-5-12-37-26/h4-12,17-18,28H,13-16H2,1,3H3/t28-/s2
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n/an/a 0.900n/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 US9174997 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120424
PNG
(CHEMBL3617970)
Show SMILES CC1=C([C@H](N(CC(O)=O)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N)C(=O)OCCOCC(O)=O
Show InChI InChI=1/C26H22F3N3O8/c1-15-22(24(37)40-10-9-39-14-21(35)36)23(17-7-5-16(12-30)6-8-17)31(13-20(33)34)25(38)32(15)19-4-2-3-18(11-19)26(27,28)29/h2-8,11,23H,9-10,13-14H2,1H3,(H,33,34)(H,35,36)/t23-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120440
PNG
(CHEMBL3617976)
Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(C(=O)NC2CC2)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)F)C#N
Show InChI InChI=1/C26H22F2N4O5S/c1-38(36,37)21-11-14(13-29)5-8-18(21)23-22-19(9-10-20(22)33)31(17-4-2-3-15(12-17)24(27)28)26(35)32(23)25(34)30-16-6-7-16/h2-5,8,11-12,16,23-24H,6-7,9-10H2,1H3,(H,30,34)/t23-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM160276
PNG
(US9040691, 4)
Show SMILES Nc1ncnn2c(CCCCO)cc(-c3ccc(CO)cc3)c12
Show InChI InChI=1S/C17H20N4O2/c18-17-16-15(13-6-4-12(10-23)5-7-13)9-14(3-1-2-8-22)21(16)20-11-19-17/h4-7,9,11,22-23H,1-3,8,10H2,(H2,18,19,20)
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n/an/a 1n/an/an/an/an/an/a



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitab...


US Patent US9040691 (2015)


BindingDB Entry DOI: 10.7270/Q25H7F1T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM160301
PNG
(US9040691, 29)
Show SMILES COc1cc(cc(F)c1CO)-c1cc([C@H]2CC[C@H](O)CC2)n2ncnc(N)c12
Show InChI InChI=1/C20H23FN4O3/c1-28-18-7-12(6-16(21)15(18)9-26)14-8-17(11-2-4-13(27)5-3-11)25-19(14)20(22)23-10-24-25/h6-8,10-11,13,26-27H,2-5,9H2,1H3,(H2,22,23,24)/t11-,13-
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n/an/a 1n/an/an/an/an/an/a



BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitab...


US Patent US9040691 (2015)


BindingDB Entry DOI: 10.7270/Q25H7F1T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120438
PNG
(CHEMBL3617974 | US9290459, 23 | US9670166, 23)
Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
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