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Compile Data Set for Download or QSAR

Found 34 hits from Beth Israel Deaconess Medical Center, Inc.   
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
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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n/an/a 250n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 250n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 650n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 650n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 850n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 850n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 2.25E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 2.25E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 3.00E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 3.00E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 4.00E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 4.00E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM82190
PNG
(Salicylic acid derivative, compound 2)
Show SMILES Cc1ccc(C)n1-c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(7-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138386
PNG
(US8877791, B1)
Show SMILES CCCCCN1\C(=C\C=C\c2n(CCCCC)c3cc(Cl)c(Cl)cc3[n+]2CCCC)N(CCCC)c2cc(Cl)c(Cl)cc12
Show InChI InChI=1S/C35H47Cl4N4/c1-5-9-13-20-42-32-24-28(38)26(36)22-30(32)40(18-11-7-3)34(42)16-15-17-35-41(19-12-8-4)31-23-27(37)29(39)25-33(31)43(35)21-14-10-6-2/h15-17,22-25H,5-14,18-21H2,1-4H3/q+1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM50261993
PNG
(5-(methylthio)thiophene-2-carboxylic acid | CHEMBL...)
Show SMILES CSc1ccc(s1)C(O)=O
Show InChI InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138387
PNG
(US8877791, D1)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)C1=O
Show InChI InChI=1S/C19H12INO5S2/c20-14-4-2-1-3-13(14)18(25)26-12-7-5-11(6-8-12)9-15-17(24)21(10-16(22)23)19(27)28-15/h1-9H,10H2,(H,22,23)/b15-9-
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n/an/a 2.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
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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n/an/a 2.25E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a 2.25E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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
Show InChI InChI=1S/C24H28N2O5/c1-2-29-22(27)24(12-15-30-19-6-4-3-5-7-19)10-13-26(14-11-24)17-18-8-9-20-21(16-18)31-23(28)25-20/h3-9,16H,2,10-15,17H2,1H3,(H,25,28)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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
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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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
Show InChI InChI=1S/C24H28N2O5/c1-2-29-22(27)24(12-15-30-19-6-4-3-5-7-19)10-13-26(14-11-24)17-18-8-9-20-21(16-18)31-23(28)25-20/h3-9,16H,2,10-15,17H2,1H3,(H,25,28)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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
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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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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n/an/a>3.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
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.

US Patent


Assay Description
Insulin reductase assay.


US Patent US10064853 (2018)


Article DOI: 10.1021/jm970124v
BindingDB Entry DOI: 10.7270/Q2SN0C0V
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138388
PNG
(US8877791, G1)
Show SMILES CC(C)NC(=C)c1cc2c(s1)c1cc(C)ccc1oc2=O
Show InChI InChI=1S/C17H17NO2S/c1-9(2)18-11(4)15-8-13-16(21-15)12-7-10(3)5-6-14(12)20-17(13)19/h5-9,18H,4H2,1-3H3
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n/an/a 7.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138385
PNG
(US8877791, A1)
Show SMILES CC(=O)CSc1ccc(cc1)-n1c(C)ccc1C
Show InChI InChI=1S/C15H17NOS/c1-11-4-5-12(2)16(11)14-6-8-15(9-7-14)18-10-13(3)17/h4-9H,10H2,1-3H3
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n/an/a 9.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM138389
PNG
(US8877791, H1)
Show SMILES O=C1C2C3CC(C=C3)C2C(=O)N1c1nc[nH]n1
Show InChI InChI=1/C11H10N4O2/c16-9-7-5-1-2-6(3-5)8(7)10(17)15(9)11-12-4-13-14-11/h1-2,4-8H,3H2,(H,12,13,14)
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n/an/a 9.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
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US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair