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Compile Data Set for Download or QSAR

Found 188 hits with Last Name = 'paige' and Initial = 'ma'   
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
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397477
PNG
(US9993465, Sazetidine-A)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCO
Show InChI InChI=1S/C15H20N2O2/c1-12-15(19-11-14-6-7-16-14)9-13(10-17-12)5-3-2-4-8-18/h9-10,14,16,18H,2,4,6-8,11H2,1H3
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0.0620n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1
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US Patent
0.0620 -54.2n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1
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US Patent
0.0870 -53.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM397477
PNG
(US9993465, Sazetidine-A)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCO
Show InChI InChI=1S/C15H20N2O2/c1-12-15(19-11-14-6-7-16-14)9-13(10-17-12)5-3-2-4-8-18/h9-10,14,16,18H,2,4,6-8,11H2,1H3
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0.0870n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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0.120n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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0.120 -52.6n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))
BDBM397477
PNG
(US9993465, Sazetidine-A)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCO
Show InChI InChI=1S/C15H20N2O2/c1-12-15(19-11-14-6-7-16-14)9-13(10-17-12)5-3-2-4-8-18/h9-10,14,16,18H,2,4,6-8,11H2,1H3
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0.380n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1
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US Patent
0.380 -50.0n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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0.480 -49.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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0.480n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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2.5 -45.6n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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2.5n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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US Patent
4.20 -44.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428081
PNG
(CHEMBL2323570 | US9303017, (S)-17)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r|
Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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US Patent
4.30 -44.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428081
PNG
(CHEMBL2323570 | US9303017, (S)-17)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r|
Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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4.30 -44.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397483
PNG
(US9993465, (S)-17)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCCO
Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3
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4.30n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428086
PNG
(CHEMBL2323572 | US9303017, (S)-21, YL-1-235)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCCl |r|
Show InChI InChI=1S/C16H21ClN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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4.70 -44.2n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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5.10 -44.0n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397484
PNG
(US9993465, (S)-22)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCCF
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3
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5.10n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428086
PNG
(CHEMBL2323572 | US9303017, (S)-21, YL-1-235)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCCl |r|
Show InChI InChI=1S/C16H21ClN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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5.30 -43.9n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397485
PNG
(US9993465, (S)-21)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCCCl
Show InChI InChI=1S/C16H21ClN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3
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5.30n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM397483
PNG
(US9993465, (S)-17)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCCO
Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3
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5.30n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM50428081
PNG
(CHEMBL2323570 | US9303017, (S)-17)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r|
Show InChI InChI=1S/C16H22N2O2/c1-13-16(20-12-15-7-8-17-15)10-14(11-18-13)6-4-2-3-5-9-19/h10-11,15,17,19H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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5.30 -43.9n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM397485
PNG
(US9993465, (S)-21)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCCCl
Show InChI InChI=1S/C16H21ClN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3
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8.60n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM50428086
PNG
(CHEMBL2323572 | US9303017, (S)-21, YL-1-235)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCCl |r|
Show InChI InChI=1S/C16H21ClN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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8.60 -42.8n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM397484
PNG
(US9993465, (S)-22)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCCF
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3
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8.70n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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8.70 -42.8n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397482
PNG
(US9993465, (S)-27)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CC1CC1
Show InChI InChI=1S/C15H18N2O/c1-11-15(18-10-14-6-7-16-14)8-13(9-17-11)5-4-12-2-3-12/h8-9,12,14,16H,2-3,6-7,10H2,1H3
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9.60n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428079
PNG
(CHEMBL2323569 | US9303017, 25, YL-1-199)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CC1CC1 |r|
Show InChI InChI=1S/C15H18N2O/c1-11-15(18-10-14-6-7-16-14)8-13(9-17-11)5-4-12-2-3-12/h8-9,12,14,16H,2-3,6-7,10H2,1H3/t14-/m0/s1
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9.60 -42.5n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428079
PNG
(CHEMBL2323569 | US9303017, 25, YL-1-199)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CC1CC1 |r|
Show InChI InChI=1S/C15H18N2O/c1-11-15(18-10-14-6-7-16-14)8-13(9-17-11)5-4-12-2-3-12/h8-9,12,14,16H,2-3,6-7,10H2,1H3/t14-/m0/s1
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9.60 -42.5n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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10 -42.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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10n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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12 -42.0n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428085
PNG
(CHEMBL2323566 | US9303017, (S)-15, YL-1-127)
Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1
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12 -42.0n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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12n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397478
PNG
(US9993465, (R)-15 | US9993465, (S)-15)
Show SMILES CCCCC#Cc1cnc(C)c(OCC2CCN2)c1
Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3
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12n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM397482
PNG
(US9993465, (S)-27)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CC1CC1
Show InChI InChI=1S/C15H18N2O/c1-11-15(18-10-14-6-7-16-14)8-13(9-17-11)5-4-12-2-3-12/h8-9,12,14,16H,2-3,6-7,10H2,1H3
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13n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM50428079
PNG
(CHEMBL2323569 | US9303017, 25, YL-1-199)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CC1CC1 |r|
Show InChI InChI=1S/C15H18N2O/c1-11-15(18-10-14-6-7-16-14)8-13(9-17-11)5-4-12-2-3-12/h8-9,12,14,16H,2-3,6-7,10H2,1H3/t14-/m0/s1
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13 -41.8n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Homo sapiens (Human))
BDBM397478
PNG
(US9993465, (R)-15 | US9993465, (S)-15)
Show SMILES CCCCC#Cc1cnc(C)c(OCC2CCN2)c1
Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3
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16n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-2


(Rattus norvegicus (Rat))
BDBM50428085
PNG
(CHEMBL2323566 | US9303017, (S)-15, YL-1-127)
Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C16H22N2O/c1-3-4-5-6-7-14-10-16(13(2)18-11-14)19-12-15-8-9-17-15/h10-11,15,17H,3-5,8-9,12H2,1-2H3/t15-/m0/s1
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16 -41.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-4


(Rattus norvegicus (Rat))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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28 -40.1n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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37 -39.4n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-4


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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40 -39.3n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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47n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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47 -38.9n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-4


(Rattus norvegicus (Rat))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1
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52 -38.6n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM397480
PNG
(US9993465, (R)-16 | US9993465, (S)-16)
Show SMILES CCCCC#Cc1cnc(C)c(OCC2CCCN2)c1
Show InChI InChI=1S/C17H24N2O/c1-3-4-5-6-8-15-11-17(14(2)19-12-15)20-13-16-9-7-10-18-16/h11-12,16,18H,3-5,7,9-10,13H2,1-2H3
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73n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50428083
PNG
(CHEMBL2323568 | US9303017, (S)-16, YL-1-169)
Show SMILES CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1 |r|
Show InChI InChI=1S/C17H24N2O/c1-3-4-5-6-8-15-11-17(14(2)19-12-15)20-13-16-9-7-10-18-16/h11-12,16,18H,3-5,7,9-10,13H2,1-2H3/t16-/m0/s1
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73 -37.9n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-4


(Rattus norvegicus (Rat))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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94n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals





Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q24T6MQ8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2/beta-4


(Rattus norvegicus (Rat))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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94 -37.3n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
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