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Compile Data Set for Download or QSAR

Found 16 hits of ph data with Target = 'Protein Disulfide-Isomerase (PDI)'   
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
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86370
PNG
(Juniferdin derivative, 1)
Show SMILES C\C1=C/CC(OC(=O)c2ccc(O)cc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1
Show InChI InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19?,20-/m1/s1
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n/an/a 156n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86385
PNG
(Juniferdin derivative, 17)
Show SMILES C\C1=C/[C@@H](O)C(C)(C)CCC[C@](C)(O)[C@@H](O)CC1OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H32O6/c1-14-12-18(24)21(2,3)10-5-11-22(4,27)19(25)13-17(14)28-20(26)15-6-8-16(23)9-7-15/h6-9,12,17-19,23-25,27H,5,10-11,13H2,1-4H3/b14-12+/t17?,18-,19+,22+/m1/s1
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n/an/a 1.85E+3n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86372
PNG
(Juniferdin derivative, 3)
Show SMILES CC(=O)O[C@@H]1\C=C(C)\C(C\C=C(C)\CCCC1(C)C)OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(28-18(3)25)15-17(2)21(13-8-16)29-23(27)19-9-11-20(26)12-10-19/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1
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n/an/a 453n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86373
PNG
(Juniferdin derivative, 4)
Show SMILES CC(=O)Oc1ccc(cc1)C(=O)OC1C\C=C(C)\CCCC(C)(C)[C@H](O)\C=C1/C
Show InChI InChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(26)15-17(2)21(13-8-16)29-23(27)19-9-11-20(12-10-19)28-18(3)25/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1
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n/an/a 627n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86374
PNG
(Juniferdin derivative, 5)
Show SMILES CC(=O)O[C@@H]1\C=C(C)\C(C\C=C(C)\CCCC1(C)C)OC(=O)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C26H34O6/c1-17-8-7-15-26(5,6)24(31-20(4)28)16-18(2)23(14-9-17)32-25(29)21-10-12-22(13-11-21)30-19(3)27/h9-13,16,23-24H,7-8,14-15H2,1-6H3/b17-9+,18-16+/t23?,24-/m1/s1
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n/an/a 693n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86375
PNG
(Juniferdin derivative, 6)
Show SMILES C\C1=C/CC(OC(=O)c2ccccc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1
Show InChI InChI=1S/C22H30O3/c1-16-9-8-14-22(3,4)20(23)15-17(2)19(13-12-16)25-21(24)18-10-6-5-7-11-18/h5-7,10-12,15,19-20,23H,8-9,13-14H2,1-4H3/b16-12+,17-15+/t19?,20-/m1/s1
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n/an/a 4.96E+3n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86376
PNG
(Juniferdin derivative, 7)
Show SMILES C\C1=C/CC(OC(=O)c2ccc(F)cc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1
Show InChI InChI=1S/C22H29FO3/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19?,20-/m1/s1
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n/an/a 958n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86377
PNG
(Juniferdin derivative, 8)
Show SMILES CCCCCCCCOC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
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n/an/a>1.00E+4n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86378
PNG
(Juniferdin derivative, 9)
Show SMILES Oc1ccc(cc1)C(=O)OC1CCCCCCC1
Show InChI InChI=1S/C15H20O3/c16-13-10-8-12(9-11-13)15(17)18-14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7H2
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n/an/a 2.85E+3n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86380
PNG
(Juniferdin derivative, 10)
Show SMILES Oc1ccc(cc1)C(=O)OC1CCCCCCCCCCC1
Show InChI InChI=1S/C19H28O3/c20-17-14-12-16(13-15-17)19(21)22-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-15,18,20H,1-11H2
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n/an/a 565n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86379
PNG
(Juniferol, 12)
Show SMILES C\C1=C/CC(O)\C(C)=C\[C@@H](O)C(C)(C)CCC1
Show InChI InChI=1S/C15H26O2/c1-11-6-5-9-15(3,4)14(17)10-12(2)13(16)8-7-11/h7,10,13-14,16-17H,5-6,8-9H2,1-4H3/b11-7+,12-10+/t13?,14-/m1/s1
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n/an/a>1.00E+4n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86381
PNG
(Juniferdin derivative, 13)
Show SMILES C\C1=C/[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2CC1OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H30O5/c1-14-12-18(24)21(2,3)10-5-11-22(4)19(27-22)13-17(14)26-20(25)15-6-8-16(23)9-7-15/h6-9,12,17-19,23-24H,5,10-11,13H2,1-4H3/b14-12+/t17?,18-,19-,22-/m1/s1
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n/an/a 167n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86382
PNG
(Juniferdin derivative, 14)
Show SMILES C\C1=C/CC(OC(=O)c2ccc(O)cc2)[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)CCC1
Show InChI InChI=1S/C22H30O5/c1-14-6-5-13-21(2,3)18(24)19-22(4,27-19)17(12-7-14)26-20(25)15-8-10-16(23)11-9-15/h7-11,17-19,23-24H,5-6,12-13H2,1-4H3/b14-7+/t17?,18-,19-,22-/m1/s1
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n/an/a 2.53E+3n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86383
PNG
(Juniferdin derivative, 15)
Show SMILES C[C@@]12CCCC(C)(C)[C@H](O)[C@H]3O[C@]3(C)C(C[C@H]1O2)OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H30O6/c1-20(2)10-5-11-21(3)15(27-21)12-16(22(4)18(28-22)17(20)24)26-19(25)13-6-8-14(23)9-7-13/h6-9,15-18,23-24H,5,10-12H2,1-4H3/t15-,16?,17-,18-,21-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86384
PNG
(Juniferdin derivative, 16)
Show SMILES C\C1=C/[C@@H](O)C(C)(C)CCC[C@@](C)(O)[C@H](O)CC1OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H32O6/c1-14-12-18(24)21(2,3)10-5-11-22(4,27)19(25)13-17(14)28-20(26)15-6-8-16(23)9-7-15/h6-9,12,17-19,23-25,27H,5,10-11,13H2,1-4H3/b14-12+/t17?,18-,19-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86371
PNG
(Juniferdin derivative, 2)
Show SMILES COc1ccc(cc1)C(=O)OC1C\C=C(C)\CCCC(C)(C)[C@H](O)\C=C1/C
Show InChI InChI=1S/C23H32O4/c1-16-7-6-14-23(3,4)21(24)15-17(2)20(13-8-16)27-22(25)18-9-11-19(26-5)12-10-18/h8-12,15,20-21,24H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t20?,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair