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Compile Data Set for Download or QSAR

Found 7122 hits of ic50 data for polymerid = 334,50005685,50007208,5023,5513,5525,8073   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Prothrombin


(Homo sapiens (Human))		BDBM50125842
PNG
(5-amino(imino)methylamino-2-[1-[2-amino-3-phenyl-(...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/t14-,15-,16-/m0/s1
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n/an/a 0.00170n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against human thrombin

J Med Chem 46: 1165-79 (2003)


Article DOI: 10.1021/jm021065a
BindingDB Entry DOI: 10.7270/Q2NG4RCW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined

Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254888
PNG
(US9493472, 11)
Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20+,25?/m1/s1
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n/an/a 0.0100n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined

Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50583309
PNG
(CHEMBL4204851)
Show SMILES [Na;v0+].[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]S([#8-])(=O)=O)-[#7]-[#6](=O)\[#6]=[#6]\c2csc(n2)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6](=O)-[#6@@H](-[#7]-[#6]-1=O)-[#6@@H](-[#6])-[#6]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1ccc(-[#8])cc1 |r,t:21|
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TBA

Assay Description
Inhibition of human neutrophil elastase

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01583
BindingDB Entry DOI: 10.7270/Q2R78K38
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50096484
PNG
((4S,6R)-6-Allyl-4-(naphthalene-2-sulfonyl)-5-oxo-h...)
Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H26N2O5S/c1-2-8-23-25-24(15-16-28(25)27(31)34-18-19-9-4-3-5-10-19)29(26(23)30)35(32,33)22-14-13-20-11-6-7-12-21(20)17-22/h2-7,9-14,17,23-25H,1,8,15-16,18H2/t23-,24+,25-/m1/s1
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n/an/a 0.0360n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)

Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(C)(=O)=O
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 0.0470n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)

Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Neutrophil 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 |r,t:5|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 0.0650n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00960
BindingDB Entry DOI: 10.7270/Q29W0K46
More data for this
Ligand-Target Pair
Neutrophil 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 |r,t:5|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 0.0650n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase

Bioorg Med Chem 26: 5583-5595 (2018)


Article DOI: 10.1016/j.bmc.2018.09.034
BindingDB Entry DOI: 10.7270/Q2M32ZGV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50063555
PNG
(1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...)
Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:26.28,wD:29.32,(6.26,-10.67,;4.93,-9.9,;3.6,-10.69,;3.6,-12.23,;2.27,-13,;2.27,-14.52,;3.6,-15.29,;4.95,-14.51,;4.93,-12.98,;2.27,-9.92,;2.27,-8.36,;.92,-7.59,;-.41,-8.36,;-.41,-9.92,;.92,-10.69,;4.93,-8.36,;3.6,-7.59,;6.26,-7.59,;5.79,-6.14,;7.03,-5.23,;8.27,-6.14,;7.8,-7.59,;8.69,-8.85,;8.69,-10.39,;10.02,-8.06,;11.36,-8.83,;12.68,-8.05,;12.65,-6.51,;14,-5.72,;15.34,-6.47,;16.67,-5.7,;15.36,-8.01,;14.05,-8.8,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19-,22-,23?,25?
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

J Med Chem 41: 1011-3 (1998)


Article DOI: 10.1021/jm9706933
BindingDB Entry DOI: 10.7270/Q2ZG6RCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254889
PNG
(US9493472, 12)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CC(C)O)OC[C@H]1C |r|
Show InChI InChI=1S/C26H31ClFN3O5/c1-15-13-35-26(3,11-16(2)32)14-31(15)24(33)18-9-20-23(22(10-18)34-4)36-25(29-20)30-21(12-28)17-6-5-7-19(27)8-17/h5-10,15-16,21,32H,11-14H2,1-4H3,(H,29,30)/t15-,16?,21?,26?/m1/s1
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n/an/a 0.100n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50096624
PNG
(3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-...)
Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)OCCCC |wU:4.23,28.31,1.0,wD:25.27,(5.81,1.36,;5.81,-.19,;7.28,.28,;8.19,-.97,;7.28,-2.21,;5.81,-1.74,;4.47,-2.51,;4.47,-4.05,;3.14,-1.74,;3.14,-.19,;4.47,.58,;1.78,.58,;1.01,-.77,;2.56,1.93,;.45,1.35,;.43,2.89,;-.9,3.66,;-.9,5.21,;.43,6,;1.76,5.21,;1.76,3.66,;7.75,-3.68,;6.72,-4.82,;9.24,-4.01,;9.73,-5.48,;8.68,-6.62,;7.19,-6.29,;6.16,-7.42,;6.62,-8.88,;5.6,-10.04,;8.12,-9.22,;9.15,-8.07,;11.23,-5.81,;12.26,-4.68,;11.7,-7.28,;10.55,-8.31,;13.1,-7.91,;13.24,-9.45,;14.64,-10.09,;14.81,-11.63,;16.21,-12.26,)|
Show InChI InChI=1S/C28H40N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,20-23,25H,2-3,9-18,29H2,1H3,(H,30,35)/t20-,21-,22-,23-,25?/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



BioChem Pharma Inc.

Curated by ChEMBL


Assay Description
In vitro activity of the compound against human alpha thrombin was determined

Bioorg Med Chem Lett 11: 287-90 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MS6
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50058495
PNG
(3-{2-[2-(Thiophene-2-carbonylsulfanyl)-propionylam...)
Show SMILES CC(SC(=O)c1cccs1)C(=O)NCC(=O)N1CSCC1C(O)=O
Show InChI InChI=1S/C14H16N2O5S3/c1-8(24-14(21)10-3-2-4-23-10)12(18)15-5-11(17)16-7-22-6-9(16)13(19)20/h2-4,8-9H,5-7H2,1H3,(H,15,18)(H,19,20)
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n/an/a 0.100n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum

J Med Chem 40: 1906-18 (1997)


Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50520683
PNG
(CHEMBL4476621)
Show SMILES Oc1ccccc1C(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl2N3O2S/c15-10-6-5-8(7-11(10)16)17-14(22)19-18-13(21)9-3-1-2-4-12(9)20/h1-7,20H,(H,18,21)(H2,17,19,22)
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n/an/a 0.103n/an/an/an/an/an/a



Universit£ Catholique de Louvain (UCLouvain)

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using Z-GPR-AMC as substrate after 30 mins by fluorimetric analysis

Eur J Med Chem 159: 324-338 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.067
BindingDB Entry DOI: 10.7270/Q2VM4GND
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254905
PNG
(US9493472, 27)
Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(N[C@H](CF)c3cccc(Cl)c3)nc2c1 |r|
Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20-/m1/s1
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n/an/a 0.160n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254904
PNG
(US9493472, 26)
Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r|
Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20?/m1/s1
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n/an/a 0.190n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50443853
PNG
(CHEMBL3091519 | US20230391761, Reference 1)
Show SMILES CN1CCN(CC1)C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
Show InChI InChI=1S/C24H30ClN5O5S2/c1-16-18(30-10-4-7-22(30)31)5-3-6-20(16)37(34,35)27-17(24(33)29-13-11-28(2)12-14-29)15-26-23(32)19-8-9-21(25)36-19/h3,5-6,8-9,17,27H,4,7,10-15H2,1-2H3,(H,26,32)/t17-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254886
PNG
(US9493472, 9)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20?,25?/m1/s1
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antibodypedia
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US Patent
n/an/a 0.200n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Neutrophil 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
Neutrophil elastase


(Homo sapiens (Human))		BDBM50556037
PNG
(CHEMBL4744163)
Show SMILES CN1[C@@H](C(C#N)=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=N)=O)C#N |r,t:5|
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n/an/a 0.25n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00960
BindingDB Entry DOI: 10.7270/Q29W0K46
More data for this
Ligand-Target Pair
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,t:5|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,t:3|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:15|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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+/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,t:15|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,t:17|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:19|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,t:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil elastase


(Homo sapiens (Human))		BDBM211514
PNG
(US9290457, Example 1.56)
Show SMILES CN(Cc1cn[nH]c1)C(=O)c1cc(ccc1C1N(C)C(=O)N(C(C)=C1C(C)=O)c1cccc(c1)C(F)(F)F)C#N |c:25|
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n/an/a 0.300n/an/an/an/a7.525



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...

US Patent US9290457 (2016)


BindingDB Entry DOI: 10.7270/Q2QJ7G4W
More data for this
Ligand-Target Pair
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
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))		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))		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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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+/m0/s1
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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
Neutrophil 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 |r,c:1|
Show InChI InChI=1S/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-/m1/s1
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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)
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))		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
Prothrombin


(Homo sapiens (Human))		BDBM254896
PNG
(US9493472, 18)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@H]1C1CC(O)C1 |r,wU:26.29,wD:30.34,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22-/m0/s1
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antibodypedia
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n/an/a 0.300n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
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
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