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Compile Data Set for Download or QSAR

Found 248 hits from Boston College   
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
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50316222
PNG
(CHEMBL1095280 | D-ERITADENINE | eritadenine)
Show SMILES Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
Show InChI InChI=1/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/s2
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n/an/a 30n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase in intact rat hepatocytes


Bioorg Med Chem 17: 6707-14 (2009)


Article DOI: 10.1016/j.bmc.2009.07.061
BindingDB Entry DOI: 10.7270/Q2JD4X0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189300
PNG
(US9173884, BC11-8 )
Show SMILES CCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12
Show InChI InChI=1S/C18H18N4OS2/c1-4-10-24-18-20-19-17-21(13-8-6-5-7-9-13)15(23)14-11(2)12(3)25-16(14)22(17)18/h5-9H,4,10H2,1-3H3
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n/an/a 50n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60812
PNG
(BDBM86641 | US9173884, BC11-28)
Show SMILES Cc1ccccc1Nc1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C25H19FN4/c1-17-7-5-6-10-22(17)29-24-23-21(18-8-3-2-4-9-18)15-30(25(23)28-16-27-24)20-13-11-19(26)12-14-20/h2-16H,1H3,(H,27,28,29)
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n/an/a 110n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60812
PNG
(BDBM86641 | US9173884, BC11-28)
Show SMILES Cc1ccccc1Nc1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C25H19FN4/c1-17-7-5-6-10-22(17)29-24-23-21(18-8-3-2-4-9-18)15-30(25(23)28-16-27-24)20-13-11-19(26)12-14-20/h2-16H,1H3,(H,27,28,29)
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n/an/a 110n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60812
PNG
(BDBM86641 | US9173884, BC11-28)
Show SMILES Cc1ccccc1Nc1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C25H19FN4/c1-17-7-5-6-10-22(17)29-24-23-21(18-8-3-2-4-9-18)15-30(25(23)28-16-27-24)20-13-11-19(26)12-14-20/h2-16H,1H3,(H,27,28,29)
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Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189297
PNG
(US9173884, BC11-4)
Show SMILES Cn1c(NC(=O)c2ccccc2NC(=O)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18N4O2/c1-26-19-14-8-7-13-18(19)24-22(26)25-21(28)16-11-5-6-12-17(16)23-20(27)15-9-3-2-4-10-15/h2-14H,1H3,(H,23,27)(H,24,25,28)
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n/an/a 150n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86639
PNG
(BC11-15 | US9173884, BC11-15)
Show SMILES CCN(CC)C(=O)c1cc(nc2n(nc(C)c12)-c1ccccc1C)-c1cccs1
Show InChI InChI=1S/C23H24N4OS/c1-5-26(6-2)23(28)17-14-18(20-12-9-13-29-20)24-22-21(17)16(4)25-27(22)19-11-8-7-10-15(19)3/h7-14H,5-6H2,1-4H3
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Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86639
PNG
(BC11-15 | US9173884, BC11-15)
Show SMILES CCN(CC)C(=O)c1cc(nc2n(nc(C)c12)-c1ccccc1C)-c1cccs1
Show InChI InChI=1S/C23H24N4OS/c1-5-26(6-2)23(28)17-14-18(20-12-9-13-29-20)24-22-21(17)16(4)25-27(22)19-11-8-7-10-15(19)3/h7-14H,5-6H2,1-4H3
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n/an/a 180n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189315
PNG
(US9173884, BC11-28-5)
Show SMILES N(c1ccccc1)c1ncnc2n(cc(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C24H18N4/c1-4-10-18(11-5-1)21-16-28(20-14-8-3-9-15-20)24-22(21)23(25-17-26-24)27-19-12-6-2-7-13-19/h1-17H,(H,25,26,27)
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n/an/a<200n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189317
PNG
(US9173884, BC11-28-7)
Show SMILES COc1ccccc1Nc1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C25H19FN4O/c1-31-22-10-6-5-9-21(22)29-24-23-20(17-7-3-2-4-8-17)15-30(25(23)28-16-27-24)19-13-11-18(26)12-14-19/h2-16H,1H3,(H,27,28,29)
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Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189316
PNG
(US9173884, BC11-28-6)
Show SMILES Cc1ccccc1Nc1ncnc2n(cc(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C25H20N4/c1-18-10-8-9-15-22(18)28-24-23-21(19-11-4-2-5-12-19)16-29(25(23)27-17-26-24)20-13-6-3-7-14-20/h2-17H,1H3,(H,26,27,28)
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n/an/a<200n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM189300
PNG
(US9173884, BC11-8 )
Show SMILES CCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12
Show InChI InChI=1S/C18H18N4OS2/c1-4-10-24-18-20-19-17-21(13-8-6-5-7-9-13)15(23)14-11(2)12(3)25-16(14)22(17)18/h5-9H,4,10H2,1-3H3
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Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86642
PNG
(BC11-38 | US9173884, BC11-38)
Show SMILES CCCSc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H16N2OS2/c1-2-9-20-15-16-12-8-10-19-13(12)14(18)17(15)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
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n/an/a 280n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86642
PNG
(BC11-38 | US9173884, BC11-38)
Show SMILES CCCSc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H16N2OS2/c1-2-9-20-15-16-12-8-10-19-13(12)14(18)17(15)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
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n/an/a 280n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60808
PNG
(BDBM86640 | US9173884, BC11-19)
Show SMILES O=c1nc2sc3ccccc3n2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H9N3O2S/c19-13-16-14-18(11-8-4-5-9-12(11)21-14)15(20)17(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 330n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60808
PNG
(BDBM86640 | US9173884, BC11-19)
Show SMILES O=c1nc2sc3ccccc3n2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H9N3O2S/c19-13-16-14-18(11-8-4-5-9-12(11)21-14)15(20)17(13)10-6-2-1-3-7-10/h1-9H
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Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60808
PNG
(BDBM86640 | US9173884, BC11-19)
Show SMILES O=c1nc2sc3ccccc3n2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H9N3O2S/c19-13-16-14-18(11-8-4-5-9-12(11)21-14)15(20)17(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 330n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86643
PNG
(BC11-38-1 | US9173884, BC11-38-1)
Show SMILES CCCCSc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C16H18N2OS2/c1-2-3-10-21-16-17-13-9-11-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
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Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86643
PNG
(BC11-38-1 | US9173884, BC11-38-1)
Show SMILES CCCCSc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C16H18N2OS2/c1-2-3-10-21-16-17-13-9-11-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
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Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50316223
PNG
(3-(6-Amino-purin-9-ylmethyl)-5-cyclohexylmethoxy-b...)
Show SMILES Nc1ncnc2n(Cc3cc(OCC4CCCCC4)cc(O)c3O)cnc12
Show InChI InChI=1S/C19H23N5O3/c20-18-16-19(22-10-21-18)24(11-23-16)8-13-6-14(7-15(25)17(13)26)27-9-12-4-2-1-3-5-12/h6-7,10-12,25-26H,1-5,8-9H2,(H2,20,21,22)
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Boston College

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase after 10 mins by scintillation counting


Bioorg Med Chem 17: 6707-14 (2009)


Article DOI: 10.1016/j.bmc.2009.07.061
BindingDB Entry DOI: 10.7270/Q2JD4X0D
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189318
PNG
(US9173884, BC11-28-8)
Show SMILES Cc1ccc(cc1)-n1cc(-c2ccccc2)c2c(Nc3ccccc3C)ncnc12
Show InChI InChI=1S/C26H22N4/c1-18-12-14-21(15-13-18)30-16-22(20-9-4-3-5-10-20)24-25(27-17-28-26(24)30)29-23-11-7-6-8-19(23)2/h3-17H,1-2H3,(H,27,28,29)
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US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/s2
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n/an/a 900n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase


Bioorg Med Chem 17: 6707-14 (2009)


Article DOI: 10.1016/j.bmc.2009.07.061
BindingDB Entry DOI: 10.7270/Q2JD4X0D
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189320
PNG
(US9173884, BC11-28-10)
Show SMILES COc1ccc(cc1)-n1cc(-c2ccccc2)c2c(Nc3ccccc3C)ncnc12
Show InChI InChI=1S/C26H22N4O/c1-18-8-6-7-11-23(18)29-25-24-22(19-9-4-3-5-10-19)16-30(26(24)28-17-27-25)20-12-14-21(31-2)15-13-20/h3-17H,1-2H3,(H,27,28,29)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189311
PNG
(US9173884, BC11-28-1)
Show SMILES Fc1ccc(cc1)-n1cc(-c2ccccc2)c2c(NCCc3ccccc3)ncnc12
Show InChI InChI=1S/C26H21FN4/c27-21-11-13-22(14-12-21)31-17-23(20-9-5-2-6-10-20)24-25(29-18-30-26(24)31)28-16-15-19-7-3-1-4-8-19/h1-14,17-18H,15-16H2,(H,28,29,30)
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n/an/a<1.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50293592
PNG
(4-(2-Aminothiazol-4-yl)phenol | 4-(2-amino-1,3-thi...)
Show SMILES Nc1nc(cs1)-c1ccc(O)cc1
Show InChI InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry


Bioorg Med Chem 17: 3916-22 (2009)


Article DOI: 10.1016/j.bmc.2009.04.030
BindingDB Entry DOI: 10.7270/Q25T3KGW
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry


Bioorg Med Chem 17: 3916-22 (2009)


Article DOI: 10.1016/j.bmc.2009.04.030
BindingDB Entry DOI: 10.7270/Q25T3KGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of pig kidney fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphogluco...


Eur J Med Chem 45: 1478-84 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.055
BindingDB Entry DOI: 10.7270/Q2445MMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50316378
PNG
(1,1'-(1,3,7,9-Tetrahydroxydibenzofuran-2,6-diyl)bi...)
Show SMILES CC(C)CC(=O)c1c(O)cc2oc3c(C(=O)CC(C)C)c(O)cc(O)c3c2c1O
Show InChI InChI=1S/C22H24O7/c1-9(2)5-11(23)17-15(27)8-16-20(21(17)28)19-14(26)7-13(25)18(22(19)29-16)12(24)6-10(3)4/h7-10,25-28H,5-6H2,1-4H3
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n/an/a 1.50E+3n/an/an/an/a7.5n/a



Boston College

US Patent


Assay Description
FBPase activity was measured spectrophotometrically by employing the coupling enzymes phosphoglucose isomerase and glucose-6-phosphate dehydrogenase....


US Patent US9273021 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P4X
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50316378
PNG
(1,1'-(1,3,7,9-Tetrahydroxydibenzofuran-2,6-diyl)bi...)
Show SMILES CC(C)CC(=O)c1c(O)cc2oc3c(C(=O)CC(C)C)c(O)cc(O)c3c2c1O
Show InChI InChI=1S/C22H24O7/c1-9(2)5-11(23)17-15(27)8-16-20(21(17)28)19-14(26)7-13(25)18(22(19)29-16)12(24)6-10(3)4/h7-10,25-28H,5-6H2,1-4H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of pig kidney fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphogluco...


Eur J Med Chem 45: 1478-84 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.055
BindingDB Entry DOI: 10.7270/Q2445MMN
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189314
PNG
(US9173884, BC11-28-4)
Show SMILES Fc1ccc(cc1)-n1cc(-c2ccccc2)c2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C25H19FN4/c26-20-11-13-21(14-12-20)30-16-22(19-9-5-2-6-10-19)23-24(28-17-29-25(23)30)27-15-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H,27,28,29)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM60811
PNG
(US9173884, BC11-19-1)
Show SMILES COc1ccc2c(c1)sc1nc(=O)n(Cc3ccccc3)c(=O)n21
Show InChI InChI=1S/C17H13N3O3S/c1-23-12-7-8-13-14(9-12)24-16-18-15(21)19(17(22)20(13)16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM189297
PNG
(US9173884, BC11-4)
Show SMILES Cn1c(NC(=O)c2ccccc2NC(=O)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18N4O2/c1-26-19-14-8-7-13-18(19)24-22(26)25-21(28)16-11-5-6-12-17(16)23-20(27)15-9-3-2-4-10-15/h2-14H,1H3,(H,23,27)(H,24,25,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189307
PNG
(US9173884, BC11-19-2)
Show SMILES CCOc1ccc2c(c1)sc1nc(=O)n(-c3ccccc3)c(=O)n21
Show InChI InChI=1S/C17H13N3O3S/c1-2-23-12-8-9-13-14(10-12)24-16-18-15(21)19(17(22)20(13)16)11-6-4-3-5-7-11/h3-10H,2H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189309
PNG
(US9173884, BC11-19-4)
Show SMILES Clc1ccc(cc1)-n1c(=O)nc2sc3ccccc3n2c1=O
Show InChI InChI=1S/C15H8ClN3O2S/c16-9-5-7-10(8-6-9)18-13(20)17-14-19(15(18)21)11-3-1-2-4-12(11)22-14/h1-8H
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n/an/a>2.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189310
PNG
(US9173884, BC11-19-5)
Show SMILES COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n21
Show InChI InChI=1S/C16H10ClN3O3S/c1-23-11-5-6-12-13(8-11)24-15-18-14(21)19(16(22)20(12)15)10-4-2-3-9(17)7-10/h2-8H,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189319
PNG
(US9173884, BC11-28-9)
Show SMILES Cc1ccccc1Nc1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN4/c1-17-7-5-6-10-22(17)29-24-23-21(18-8-3-2-4-9-18)15-30(25(23)28-16-27-24)20-13-11-19(26)12-14-20/h2-16H,1H3,(H,27,28,29)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM189321
PNG
(US9173884, BC11-28-11)
Show SMILES Fc1ccc(cc1)-n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C24H17FN4/c25-18-11-13-20(14-12-18)29-15-21(17-7-3-1-4-8-17)22-23(26-16-27-24(22)29)28-19-9-5-2-6-10-19/h1-16H,(H,26,27,28)
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n/an/a<2.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86644
PNG
(BC11-38-2 | US9173884, BC11-38-2)
Show SMILES CCC(C)Sc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86644
PNG
(BC11-38-2 | US9173884, BC11-38-2)
Show SMILES CCC(C)Sc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM86644
PNG
(BC11-38-2 | US9173884, BC11-38-2)
Show SMILES CCC(C)Sc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM86644
PNG
(BC11-38-2 | US9173884, BC11-38-2)
Show SMILES CCC(C)Sc1nc2CCSc2c(=O)n1-c1ccccc1
Show InChI InChI=1/C16H18N2OS2/c1-3-11(2)21-16-17-13-9-10-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50316379
PNG
(1,1'-(1,3,7,9-Tetrahydroxydibenzofuran-2,6-diyl)bi...)
Show SMILES CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
Show InChI InChI=1/C22H24O7/c1-5-9(3)19(26)16-13(25)8-14-18(21(16)28)15-11(23)7-12(24)17(22(15)29-14)20(27)10(4)6-2/h7-10,23-25,28H,5-6H2,1-4H3
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n/an/a 5.00E+3n/an/an/an/a7.5n/a



Boston College

US Patent


Assay Description
FBPase activity was measured spectrophotometrically by employing the coupling enzymes phosphoglucose isomerase and glucose-6-phosphate dehydrogenase....


US Patent US9273021 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P4X
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50316379
PNG
(1,1'-(1,3,7,9-Tetrahydroxydibenzofuran-2,6-diyl)bi...)
Show SMILES CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
Show InChI InChI=1/C22H24O7/c1-5-9(3)19(26)16-13(25)8-14-18(21(16)28)15-11(23)7-12(24)17(22(15)29-14)20(27)10(4)6-2/h7-10,23-25,28H,5-6H2,1-4H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of pig kidney fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphogluco...


Eur J Med Chem 45: 1478-84 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.055
BindingDB Entry DOI: 10.7270/Q2445MMN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM86646
PNG
(BC11-38-4 | US9173884, BC11-38-4)
Show SMILES CCCSc1nc2CCSc2c(=O)n1-c1ccccc1OC
Show InChI InChI=1S/C16H18N2O2S2/c1-3-9-22-16-17-11-8-10-21-14(11)15(19)18(16)12-6-4-5-7-13(12)20-2/h4-7H,3,8-10H2,1-2H3
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n/an/a 5.80E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM86646
PNG
(BC11-38-4 | US9173884, BC11-38-4)
Show SMILES CCCSc1nc2CCSc2c(=O)n1-c1ccccc1OC
Show InChI InChI=1S/C16H18N2O2S2/c1-3-9-22-16-17-11-8-10-21-14(11)15(19)18(16)12-6-4-5-7-13(12)20-2/h4-7H,3,8-10H2,1-2H3
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n/an/a 5.80E+3n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50316379
PNG
(1,1'-(1,3,7,9-Tetrahydroxydibenzofuran-2,6-diyl)bi...)
Show SMILES CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
Show InChI InChI=1/C22H24O7/c1-5-9(3)19(26)16-13(25)8-14-18(21(16)28)15-11(23)7-12(24)17(22(15)29-14)20(27)10(4)6-2/h7-10,23-25,28H,5-6H2,1-4H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of human liver fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphogluc...


Eur J Med Chem 45: 1478-84 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.055
BindingDB Entry DOI: 10.7270/Q2445MMN
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50316379
PNG
(1,1'-(1,3,7,9-Tetrahydroxydibenzofuran-2,6-diyl)bi...)
Show SMILES CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
Show InChI InChI=1/C22H24O7/c1-5-9(3)19(26)16-13(25)8-14-18(21(16)28)15-11(23)7-12(24)17(22(15)29-14)20(27)10(4)6-2/h7-10,23-25,28H,5-6H2,1-4H3
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n/an/a 6.00E+3n/an/an/an/a7.5n/a



Boston College

US Patent


Assay Description
FBPase activity was measured spectrophotometrically by employing the coupling enzymes phosphoglucose isomerase and glucose-6-phosphate dehydrogenase....


US Patent US9273021 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P4X
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Sus scrofa (Pig))
BDBM50293581
PNG
(4-(2-(3-Hydroxyphenylamino)thiazol-4-yl)benzene-1,...)
Show SMILES Oc1cccc(Nc2nc(cs2)-c2ccc(O)cc2O)c1
Show InChI InChI=1S/C15H12N2O3S/c18-10-3-1-2-9(6-10)16-15-17-13(8-21-15)12-5-4-11(19)7-14(12)20/h1-8,18-20H,(H,16,17)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry


Bioorg Med Chem 17: 3916-22 (2009)


Article DOI: 10.1016/j.bmc.2009.04.030
BindingDB Entry DOI: 10.7270/Q25T3KGW
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86645
PNG
(BC11-38-3 | US9173884, BC11-38-3)
Show SMILES CCCSc1nc2CCSc2c(=O)n1-c1ccc(C)cc1
Show InChI InChI=1S/C16H18N2OS2/c1-3-9-21-16-17-13-8-10-20-14(13)15(19)18(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



Boston College

US Patent


Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6...


US Patent US9173884 (2015)


BindingDB Entry DOI: 10.7270/Q2PK0DZ6
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM86645
PNG
(BC11-38-3 | US9173884, BC11-38-3)
Show SMILES CCCSc1nc2CCSc2c(=O)n1-c1ccc(C)cc1
Show InChI InChI=1S/C16H18N2OS2/c1-3-9-21-16-17-13-8-10-20-14(13)15(19)18(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



Boston College



Assay Description
In vitro enzyme assays were conducted via the Ba(OH)2 precipiation method using recombinant human PDE1C, PDE3B, PDE5A1, PDE6C, PDE8A, PDE9A2, PDE10A1...


Chem Biol 19: 155-63 (2012)


Article DOI: 10.1016/j.chembiol.2011.12.010
BindingDB Entry DOI: 10.7270/Q2FB51JK
More data for this
Ligand-Target Pair
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