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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with Target = 'Protein Disulfide-Isomerase (PDI)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104051
PNG
(PDI inhibitor P14)
Show SMILES Fc1ccc(cc1C(F)(F)F)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C22H18F4N2O5S/c1-3-11-27-21(30)19(12-14-5-8-16(9-6-14)33-34(31,32)4-2)28-20(29)15-7-10-18(23)17(13-15)22(24,25)26/h1,4-10,13,19H,2,11-12H2,(H,27,30)(H,28,29)/t19-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104052
PNG
(PDI inhibitor P15)
Show SMILES CCc1ccc(cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C23H24N2O5S/c1-4-15-24-23(27)21(25-22(26)19-11-7-17(5-2)8-12-19)16-18-9-13-20(14-10-18)30-31(28,29)6-3/h1,6-14,21H,3,5,15-16H2,2H3,(H,24,27)(H,25,26)/t21-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104048
PNG
(PDI inhibitor P11)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12
Show InChI InChI=1S/C37H50N6O9S2/c1-5-54(49,50)52-26-17-15-25(16-18-26)22-27(40-34(46)28(21-24-11-7-6-8-12-24)42-36(48)51-37(2,3)4)33(45)39-20-19-38-31(44)14-10-9-13-30-32-29(23-53-30)41-35(47)43-32/h5-8,11-12,15-18,27-30,32H,1,9-10,13-14,19-23H2,2-4H3,(H,38,44)(H,39,45)(H,40,46)(H,42,48)(H2,41,43,47)/t27-,28-,29?,30-,32?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104059
PNG
(PDI inhibitor P22)
Show SMILES COc1c(F)c(F)cc(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c1F
Show InChI InChI=1S/C22H19F3N2O6S/c1-4-10-26-22(29)17(11-13-6-8-14(9-7-13)33-34(30,31)5-2)27-21(28)15-12-16(23)19(25)20(32-3)18(15)24/h1,5-9,12,17H,2,10-11H2,3H3,(H,26,29)(H,27,28)/t17-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104038
PNG
(PDI inhibitor P1)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCCC#C
Show InChI InChI=1S/C29H35N3O7S/c1-6-8-18-30-26(33)24(20-22-14-16-23(17-15-22)39-40(36,37)7-2)31-27(34)25(19-21-12-10-9-11-13-21)32-28(35)38-29(3,4)5/h1,7,9-17,24-25H,2,8,18-20H2,3-5H3,(H,30,33)(H,31,34)(H,32,35)/t24-,25-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104039
PNG
(PDI inhibitor P2)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OS(=O)(=O)C=C)ccc12)C(=O)NCCC#C
Show InChI InChI=1S/C32H35N3O9S/c1-6-8-16-33-29(37)26(18-22-19-28(36)42-27-20-23(14-15-24(22)27)44-45(40,41)7-2)34-30(38)25(17-21-12-10-9-11-13-21)35-31(39)43-32(3,4)5/h1,7,9-15,19-20,25-26H,2,8,16-18H2,3-5H3,(H,33,37)(H,34,38)(H,35,39)/t25-,26-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104060
PNG
(PDI inhibitor P23)
Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)C(=O)c2ccccc2)C(=O)NCC#C)cc1
Show InChI InChI=1S/C22H20N2O6S/c1-3-14-23-21(26)19(24-22(27)20(25)17-8-6-5-7-9-17)15-16-10-12-18(13-11-16)30-31(28,29)4-2/h1,4-13,19H,2,14-15H2,(H,23,26)(H,24,27)/t19-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104043
PNG
(PDI inhibitor P6)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C28H33N3O7S/c1-6-17-29-25(32)23(19-21-13-15-22(16-14-21)38-39(35,36)7-2)30-26(33)24(18-20-11-9-8-10-12-20)31-27(34)37-28(3,4)5/h1,7-16,23-24H,2,17-19H2,3-5H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104047
PNG
(PDI inhibitor P10)
Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)C2(CC2)c2ccccc2)C(=O)NCC#C)cc1
Show InChI InChI=1S/C24H24N2O5S/c1-3-16-25-22(27)21(17-18-10-12-20(13-11-18)31-32(29,30)4-2)26-23(28)24(14-15-24)19-8-6-5-7-9-19/h1,4-13,21H,2,14-17H2,(H,25,27)(H,26,28)/t21-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104061
PNG
(PDI inhibitor P24)
Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)NCC#C)cc1
Show InChI InChI=1S/C23H24N2O5S/c1-3-16-24-23(27)21(25-22(26)15-12-18-8-6-5-7-9-18)17-19-10-13-20(14-11-19)30-31(28,29)4-2/h1,4-11,13-14,21H,2,12,15-17H2,(H,24,27)(H,25,26)/t21-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104053
PNG
(PDI inhibitor P16)
Show SMILES CC1(CCCCC1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C22H28N2O5S/c1-4-15-23-20(25)19(24-21(26)22(3)13-7-6-8-14-22)16-17-9-11-18(12-10-17)29-30(27,28)5-2/h1,5,9-12,19H,2,6-8,13-16H2,3H3,(H,23,25)(H,24,26)/t19-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104050
PNG
(PDI inhibitor P13)
Show SMILES Fc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(F)c1F
Show InChI InChI=1S/C21H15F5N2O5S/c1-3-9-27-20(29)13(10-11-5-7-12(8-6-11)33-34(31,32)4-2)28-21(30)14-15(22)17(24)19(26)18(25)16(14)23/h1,4-8,13H,2,9-10H2,(H,27,29)(H,28,30)/t13-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104056
PNG
(PDI inhibitor P19)
Show SMILES CC1(CC1(Cl)Cl)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C19H20Cl2N2O5S/c1-4-10-22-16(24)15(23-17(25)18(3)12-19(18,20)21)11-13-6-8-14(9-7-13)28-29(26,27)5-2/h1,5-9,15H,2,10-12H2,3H3,(H,22,24)(H,23,25)/t15-,18?/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104058
PNG
(PDI inhibitor P21)
Show SMILES Cc1ccc(cc1F)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C22H21FN2O5S/c1-4-12-24-22(27)20(25-21(26)17-9-6-15(3)19(23)14-17)13-16-7-10-18(11-8-16)30-31(28,29)5-2/h1,5-11,14,20H,2,12-13H2,3H3,(H,24,27)(H,25,26)/t20-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104045
PNG
(PDI inhibitor P8)
Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)NCC#C)cc1
Show InChI InChI=1S/C25H22N2O5S/c1-3-15-26-25(29)23(16-18-9-13-22(14-10-18)32-33(30,31)4-2)27-24(28)21-12-11-19-7-5-6-8-20(19)17-21/h1,4-14,17,23H,2,15-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104055
PNG
(PDI inhibitor P18)
Show SMILES Fc1ccc(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(Cl)c1
Show InChI InChI=1S/C21H18ClFN2O5S/c1-3-11-24-21(27)19(25-20(26)17-10-7-15(23)13-18(17)22)12-14-5-8-16(9-6-14)30-31(28,29)4-2/h1,4-10,13,19H,2,11-12H2,(H,24,27)(H,25,26)/t19-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104044
PNG
(PDI inhibitor P7)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(C)c1
Show InChI InChI=1S/C23H24N2O5S/c1-5-13-24-23(27)21(25-22(26)20-12-7-16(3)14-17(20)4)15-18-8-10-19(11-9-18)30-31(28,29)6-2/h1,6-12,14,21H,2,13,15H2,3-4H3,(H,24,27)(H,25,26)/t21-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104049
PNG
(PDI inhibitor P12)
Show SMILES CCC(C)(C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C20H26N2O5S/c1-6-13-21-18(23)17(22-19(24)20(4,5)7-2)14-15-9-11-16(12-10-15)27-28(25,26)8-3/h1,8-12,17H,3,7,13-14H2,2,4-5H3,(H,21,23)(H,22,24)/t17-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104054
PNG
(PDI inhibitor P17)
Show SMILES COc1ccc(CCC(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)cc1
Show InChI InChI=1S/C24H26N2O6S/c1-4-16-25-24(28)22(17-19-8-13-21(14-9-19)32-33(29,30)5-2)26-23(27)15-10-18-6-11-20(31-3)12-7-18/h1,5-9,11-14,22H,2,10,15-17H2,3H3,(H,25,28)(H,26,27)/t22-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104062
PNG
(PDI inhibitor P25)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C23H23BrN2O7S/c1-5-11-25-23(28)19(12-15-7-9-16(10-8-15)33-34(29,30)6-2)26-22(27)17-13-20(31-3)21(32-4)14-18(17)24/h1,6-10,13-14,19H,2,11-12H2,3-4H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104046
PNG
(PDI inhibitor P9)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C22H22N2O6S/c1-4-14-23-22(26)20(24-21(25)17-8-12-18(29-3)13-9-17)15-16-6-10-19(11-7-16)30-31(27,28)5-2/h1,5-13,20H,2,14-15H2,3H3,(H,23,26)(H,24,25)/t20-/m0/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104057
PNG
(PDI inhibitor P20)
Show SMILES CCC(Cl)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C
Show InChI InChI=1S/C18H21ClN2O5S/c1-4-11-20-18(23)16(21-17(22)15(19)5-2)12-13-7-9-14(10-8-13)26-27(24,25)6-3/h1,6-10,15-16H,3,5,11-12H2,2H3,(H,20,23)(H,21,22)/t15?,16-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104063
PNG
(16F16)
Show SMILES COC(=O)C1(C)N(CCc2c1[nH]c1ccccc21)C(=O)CCl
Show InChI InChI=1S/C16H17ClN2O3/c1-16(15(21)22-2)14-11(7-8-19(16)13(20)9-17)10-5-3-4-6-12(10)18-14/h3-6,18H,7-9H2,1-2H3
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n/an/a 7.40E+4n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


Citation and Details
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM104064
PNG
(16F16A)
Show SMILES CC1(N(CCc2c1[nH]c1ccccc21)C(=O)CCl)C(=O)OCC#C
Show InChI InChI=1S/C18H17ClN2O3/c1-3-10-24-17(23)18(2)16-13(8-9-21(18)15(22)11-19)12-6-4-5-7-14(12)20-16/h1,4-7,20H,8-11H2,2H3
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n/an/a 1.08E+5n/an/an/an/an/an/a



National University of Singapore



Assay Description
The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...


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Ligand-Target Pair