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Patent code US10064853

Compile Data Set for Download or QSAR
Found 26 hits of Enzyme Inhibition Constant Data   
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))
BDBM271332
PNG
(US10064853, Compound 1)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C23H28ClNO4/c1-2-28-22(27)23(12-15-29-19-6-4-3-5-7-19)10-13-25(14-11-23)17-18-8-9-21(26)20(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271332
PNG
(US10064853, Compound 1)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C23H28ClNO4/c1-2-28-22(27)23(12-15-29-19-6-4-3-5-7-19)10-13-25(14-11-23)17-18-8-9-21(26)20(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271339
PNG
(US10064853, Compound 14)
Show SMILES CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C25H32ClNO4/c1-24(2,3)31-23(29)25(13-16-30-20-7-5-4-6-8-20)11-14-27(15-12-25)18-19-9-10-22(28)21(26)17-19/h4-10,17,28H,11-16,18H2,1-3H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271339
PNG
(US10064853, Compound 14)
Show SMILES CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C25H32ClNO4/c1-24(2,3)31-23(29)25(13-16-30-20-7-5-4-6-8-20)11-14-27(15-12-25)18-19-9-10-22(28)21(26)17-19/h4-10,17,28H,11-16,18H2,1-3H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271338
PNG
(US10064853, Compound 13)
Show SMILES CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C24H30ClNO4/c1-18(2)30-23(28)24(12-15-29-20-6-4-3-5-7-20)10-13-26(14-11-24)17-19-8-9-22(27)21(25)16-19/h3-9,16,18,27H,10-15,17H2,1-2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271338
PNG
(US10064853, Compound 13)
Show SMILES CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C24H30ClNO4/c1-18(2)30-23(28)24(12-15-29-20-6-4-3-5-7-20)10-13-26(14-11-24)17-19-8-9-22(27)21(25)16-19/h3-9,16,18,27H,10-15,17H2,1-2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271337
PNG
(US10064853, Compound 9)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C23H26ClNO5/c1-2-29-22(28)23(12-15-30-18-6-4-3-5-7-18)10-13-25(14-11-23)21(27)17-8-9-20(26)19(24)16-17/h3-9,16,26H,2,10-15H2,1H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271337
PNG
(US10064853, Compound 9)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C23H26ClNO5/c1-2-29-22(28)23(12-15-30-18-6-4-3-5-7-18)10-13-25(14-11-23)21(27)17-8-9-20(26)19(24)16-17/h3-9,16,26H,2,10-15H2,1H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271341
PNG
(US10064853, Compound 16)
Show SMILES CCN(C)C(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C24H31ClN2O3/c1-3-26(2)23(29)24(13-16-30-20-7-5-4-6-8-20)11-14-27(15-12-24)18-19-9-10-22(28)21(25)17-19/h4-10,17,28H,3,11-16,18H2,1-2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271341
PNG
(US10064853, Compound 16)
Show SMILES CCN(C)C(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C24H31ClN2O3/c1-3-26(2)23(29)24(13-16-30-20-7-5-4-6-8-20)11-14-27(15-12-24)18-19-9-10-22(28)21(25)17-19/h4-10,17,28H,3,11-16,18H2,1-2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271342
PNG
(US10064853, Compound 17)
Show SMILES Oc1ccc(CN2CCC(CCOc3ccccc3)(CC2)C(=O)NC2CCCC2)cc1Cl
Show InChI InChI=1S/C26H33ClN2O3/c27-23-18-20(10-11-24(23)30)19-29-15-12-26(13-16-29,25(31)28-21-6-4-5-7-21)14-17-32-22-8-2-1-3-9-22/h1-3,8-11,18,21,30H,4-7,12-17,19H2,(H,28,31)
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271342
PNG
(US10064853, Compound 17)
Show SMILES Oc1ccc(CN2CCC(CCOc3ccccc3)(CC2)C(=O)NC2CCCC2)cc1Cl
Show InChI InChI=1S/C26H33ClN2O3/c27-23-18-20(10-11-24(23)30)19-29-15-12-26(13-16-29,25(31)28-21-6-4-5-7-21)14-17-32-22-8-2-1-3-9-22/h1-3,8-11,18,21,30H,4-7,12-17,19H2,(H,28,31)
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271344
PNG
(US10064853, Compound 19)
Show SMILES Oc1ccc(CN2CCC(CCOc3ccccc3)(CC2)C(=O)Nc2ccccc2)cc1Cl
Show InChI InChI=1S/C27H29ClN2O3/c28-24-19-21(11-12-25(24)31)20-30-16-13-27(14-17-30,15-18-33-23-9-5-2-6-10-23)26(32)29-22-7-3-1-4-8-22/h1-12,19,31H,13-18,20H2,(H,29,32)
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271344
PNG
(US10064853, Compound 19)
Show SMILES Oc1ccc(CN2CCC(CCOc3ccccc3)(CC2)C(=O)Nc2ccccc2)cc1Cl
Show InChI InChI=1S/C27H29ClN2O3/c28-24-19-21(11-12-25(24)31)20-30-16-13-27(14-17-30,15-18-33-23-9-5-2-6-10-23)26(32)29-22-7-3-1-4-8-22/h1-12,19,31H,13-18,20H2,(H,29,32)
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271334
PNG
(US10064853, Compound 5)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OCC=C)c(Cl)c2)CC1
Show InChI InChI=1S/C26H32ClNO4/c1-3-17-32-24-11-10-21(19-23(24)27)20-28-15-12-26(13-16-28,25(29)30-4-2)14-18-31-22-8-6-5-7-9-22/h3,5-11,19H,1,4,12-18,20H2,2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271334
PNG
(US10064853, Compound 5)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OCC=C)c(Cl)c2)CC1
Show InChI InChI=1S/C26H32ClNO4/c1-3-17-32-24-11-10-21(19-23(24)27)20-28-15-12-26(13-16-28,25(29)30-4-2)14-18-31-22-8-6-5-7-9-22/h3,5-11,19H,1,4,12-18,20H2,2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271340
PNG
(US10064853, Compound 15)
Show SMILES CCNC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C23H29ClN2O3/c1-2-25-22(28)23(12-15-29-19-6-4-3-5-7-19)10-13-26(14-11-23)17-18-8-9-21(27)20(24)16-18/h3-9,16,27H,2,10-15,17H2,1H3,(H,25,28)
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271333
PNG
(US10064853, Compound 4)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
Show InChI InChI=1S/C24H30ClNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-22(28-2)21(25)17-19/h4-10,17H,3,11-16,18H2,1-2H3
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271343
PNG
(US10064853, Compound 18)
Show SMILES Oc1ccc(CN2CCC(CCOc3ccccc3)(CC2)C(=O)N2CCCC2)cc1Cl
Show InChI InChI=1S/C25H31ClN2O3/c26-22-18-20(8-9-23(22)29)19-27-15-10-25(11-16-27,24(30)28-13-4-5-14-28)12-17-31-21-6-2-1-3-7-21/h1-3,6-9,18,29H,4-5,10-17,19H2
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271336
PNG
(US10064853, Compound 8)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3[nH]c(=O)oc3c2)CC1
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271343
PNG
(US10064853, Compound 18)
Show SMILES Oc1ccc(CN2CCC(CCOc3ccccc3)(CC2)C(=O)N2CCCC2)cc1Cl
Show InChI InChI=1S/C25H31ClN2O3/c26-22-18-20(8-9-23(22)29)19-27-15-10-25(11-16-27,24(30)28-13-4-5-14-28)12-17-31-21-6-2-1-3-7-21/h1-3,6-9,18,29H,4-5,10-17,19H2
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271333
PNG
(US10064853, Compound 4)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
Show InChI InChI=1S/C24H30ClNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-22(28-2)21(25)17-19/h4-10,17H,3,11-16,18H2,1-2H3
PDB
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271335
PNG
(US10064853, Compound 6)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1
Show InChI InChI=1S/C24H31NO4/c1-3-28-23(26)24(15-18-29-22-7-5-4-6-8-22)13-16-25(17-14-24)19-20-9-11-21(27-2)12-10-20/h4-12H,3,13-19H2,1-2H3
PDB
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Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271340
PNG
(US10064853, Compound 15)
Show SMILES CCNC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Show InChI InChI=1S/C23H29ClN2O3/c1-2-25-22(28)23(12-15-29-19-6-4-3-5-7-19)10-13-26(14-11-23)17-18-8-9-21(27)20(24)16-18/h3-9,16,27H,2,10-15,17H2,1H3,(H,25,28)
PDB
MMDB

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UniProtKB/SwissProt

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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271336
PNG
(US10064853, Compound 8)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3[nH]c(=O)oc3c2)CC1
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

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


(Homo sapiens (Human))
BDBM271335
PNG
(US10064853, Compound 6)
Show SMILES CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1
Show InChI InChI=1S/C24H31NO4/c1-3-28-23(26)24(15-18-29-22-7-5-4-6-8-22)13-16-25(17-14-24)19-20-9-11-21(27-2)12-10-20/h4-12H,3,13-19H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
UniChem
n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.; The Broad Institute, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%