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PubMed code 25152999

Compile data set for download or QSAR
Found 9 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
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 2.90E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50023457
PNG
(20(S)-Ginsenoside | CHEBI:77147 | Ginsenoside Rh2)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@@]([#6])([#8])[#6]-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
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n/an/a 1.47E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50023446
PNG
(CHEBI:77146 | CHEMBL3355096)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8] |r|
Show InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50317537
PNG
(20(S)-ginsenoside Rg3 | CHEMBL398412)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]([#6])([#8])[#6@H]-1-[#6]-[#6][C@]2([#6])[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6@@H]1[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8])C([#6])([#6])[#6@@H]3-[#6]-[#6][C@@]21[#6]
Show InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50023449
PNG
(CHEMBL3326514)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])C([#6])([#8])[#6]-[#6]\[#6]=[#6](/[#6])-[#6] |r|
Show InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36?/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50317536
PNG
(20(R)-Ginsenoside Rg3 | CHEMBL1095008)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]([#6])([#8])[#6@H]-1-[#6]-[#6][C@]2([#6])[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6@@H]1[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8])C([#6])([#6])[#6@@H]3-[#6]-[#6][C@@]21[#6] |r|
Show InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50023450
PNG
(20(R)-Ginsenoside | CHEMBL1783835 | CVD-0019899)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#8])[#6]-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50023447
PNG
(Ginsenoside Rh1)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8])C([#6])([#6])[C@]3([H])[#6@H](-[#6][C@@]21[#6])-[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8])[C@@]([#6])([#8])[#6]-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50023448
PNG
(CHEMBL3355095)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([#6])[C@]1([H])[#6@@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8])C([#6])([#6])[C@]3([H])[#6@H](-[#6][C@@]21[#6])-[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8])[C@@]([#6])([#8])[#6]-[#6]\[#6]=[#6](/[#6])-[#6] |r|
Show InChI InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40-,41+,42-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using DL-glyceraldehyde, HRAR and beta-NADPH incubated for 10 mins by spectrophotometry

Bioorg Med Chem Lett 24: 4407-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.009
BindingDB Entry DOI: 10.7270/Q2CN75GK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%