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PubMed code 26529431

Compile data set for download or QSAR
Found 16 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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PubMed
6.00E+3n/an/an/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as su...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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Article
PubMed
n/an/a 760n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 (DE3) pLysS cells by pyridine-3-aldehyde reductase ...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrat...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 6.60E+3n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubate...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM26664
PNG
(7-Hydroxy-flavone, 5a | 7-Hydroxyflavone, 11 | 7-h...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
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PubMed
n/an/a 8.30E+3n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubate...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubate...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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PubMed
n/an/a 1.19E+4n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrat...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM26664
PNG
(7-Hydroxy-flavone, 5a | 7-Hydroxyflavone, 11 | 7-h...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
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n/an/a 1.23E+4n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrat...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM23420
PNG
(7,4′-Dihydroxy-isoflavone (3a) | 7-hydroxy-3...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
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PubMed
n/an/a 3.22E+4n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubate...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 3.61E+4n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubate...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 3.71E+4n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using daunorubicin as substrate incubated for...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 9.60E+4n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubate...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 1.08E+5n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using daunorubicin as substrate incubated for...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/a 1.27E+5n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrat...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM26664
PNG
(7-Hydroxy-flavone, 5a | 7-Hydroxyflavone, 11 | 7-h...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
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n/an/a 1.60E+5n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using daunorubicin as substrate incubated for...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM23420
PNG
(7,4′-Dihydroxy-isoflavone (3a) | 7-hydroxy-3...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
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n/an/a 1.62E+5n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrat...


J Nat Prod 78: 2666-74 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00616
BindingDB Entry DOI: 10.7270/Q2XG9V5T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%