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Compile Data Set for Download or QSAR

Found 341 hits with Last Name = 'toyooka' and Initial = 'n'   
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 member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442489
PNG
(CHEMBL2440417)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H20N2O4/c1-29-20-11-8-18(9-12-20)26-24-21(13-17-7-10-19(27)14-22(17)30-24)23(28)25-15-16-5-3-2-4-6-16/h2-14,27H,15H2,1H3,(H,25,28)/b26-24-
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1.30n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of wild-type human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli using geraniol as substrate by dou...


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241817
PNG
(CHEMBL4081954)
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2.30n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362835
PNG
(CHEMBL1940400)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1cccc(O)c1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)9-7-15(18)8-10-19(22)24-11-3-5-14-4-2-6-16(20)12-14/h2,4,6-10,12-13,20-21H,3,5,11H2,1H3/b10-8+
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2.60n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ lin...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384947
PNG
(CHEMBL521703)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1 |r|
Show InChI InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
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6.90n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged 17betaHSD5 expressed in Escherichia coli by radiometric assay


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM35905
PNG
(Tolfenamic acid | cid_610479 | flufenamic acid ana...)
Show SMILES Cc1c(Cl)cccc1Nc1ccccc1C(O)=O
Show InChI InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
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8n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C3 using S-(+)-1,2,3,4-tetrahydro-1-naphthol as substrate


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
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46n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ link...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384946
PNG
(CHEMBL511708)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6](=O)-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
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56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384946
PNG
(CHEMBL511708)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6](=O)-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
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56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in prese...


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384946
PNG
(CHEMBL511708)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6](=O)-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
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56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometr...


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50362836
PNG
(ARTEPILLIN)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)cc(-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#8]
Show InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
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680n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in prese...


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50362836
PNG
(ARTEPILLIN)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)cc(-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#8]
Show InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
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680n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50055467
PNG
(CHEBI:17576 | CHEMBL3317781)
Show SMILES N[C@@H]([C@@H](O)C(O)=O)C(O)=O |r|
Show InChI InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/s2
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1.10E+4n/an/an/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Binding affinity to serine recemase (unknown origin)


Bioorg Med Chem Lett 24: 3732-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.003
BindingDB Entry DOI: 10.7270/Q2PR7XNR
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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3.30E+4n/an/an/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Binding affinity to serine recemase (unknown origin)


Bioorg Med Chem Lett 24: 3732-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.003
BindingDB Entry DOI: 10.7270/Q2PR7XNR
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM18133
PNG
(2-aminoacetic acid | CHEMBL773 | Glycine | [14C]Gl...)
Show SMILES NCC(O)=O
Show InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
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3.66E+5n/an/an/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Binding affinity to serine recemase (unknown origin)


Bioorg Med Chem Lett 24: 3732-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.003
BindingDB Entry DOI: 10.7270/Q2PR7XNR
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241828
PNG
(CHEMBL4089817)
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n/an/a 3.5n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241817
PNG
(CHEMBL4081954)
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n/an/a 4.20n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442489
PNG
(CHEMBL2440417)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H20N2O4/c1-29-20-11-8-18(9-12-20)26-24-21(13-17-7-10-19(27)14-22(17)30-24)23(28)25-15-16-5-3-2-4-6-16/h2-14,27H,15H2,1H3,(H,25,28)/b26-24-
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n/an/a 4.70n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442489
PNG
(CHEMBL2440417)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H20N2O4/c1-29-20-11-8-18(9-12-20)26-24-21(13-17-7-10-19(27)14-22(17)30-24)23(28)25-15-16-5-3-2-4-6-16/h2-14,27H,15H2,1H3,(H,25,28)/b26-24-
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n/an/a 4.70n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241818
PNG
(CHEMBL4060049)
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n/an/a 6n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50321717
PNG
(7-hydroxy-2-(4-methoxyphenylimino)-N-(pyridin-2-yl...)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H17N3O4/c1-28-17-9-6-15(7-10-17)24-22-18(21(27)25-20-4-2-3-11-23-20)12-14-5-8-16(26)13-19(14)29-22/h2-13,26H,1H3,(H,23,25,27)/b24-22-
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n/an/a 6n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362835
PNG
(CHEMBL1940400)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1cccc(O)c1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)9-7-15(18)8-10-19(22)24-11-3-5-14-4-2-6-16(20)12-14/h2,4,6-10,12-13,20-21H,3,5,11H2,1H3/b10-8+
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n/an/a 6.20n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241816
PNG
(CHEMBL4098452)
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n/an/a 6.40n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50442506
PNG
(CHEMBL2440411)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NC(C)C
Show InChI InChI=1S/C20H20N2O4/c1-12(2)21-19(24)17-10-13-4-7-15(23)11-18(13)26-20(17)22-14-5-8-16(25-3)9-6-14/h4-12,23H,1-3H3,(H,21,24)/b22-20-
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n/an/a 6.70n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442501
PNG
(CHEMBL2440422)
Show SMILES Oc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N3O4/c25-15-8-5-14(6-9-15)23-21-17(20(27)24-19-3-1-2-10-22-19)11-13-4-7-16(26)12-18(13)28-21/h1-12,25-26H,(H,22,24,27)/b23-21-
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n/an/a 6.80n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241822
PNG
(CHEMBL4062779)
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n/an/a 7n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241826
PNG
(CHEMBL4089816)
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n/an/a 7.5n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442504
PNG
(CHEMBL2440423)
Show SMILES OC(=O)c1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H15N3O5/c26-16-9-6-14-11-17(20(27)25-19-3-1-2-10-23-19)21(30-18(14)12-16)24-15-7-4-13(5-8-15)22(28)29/h1-12,26H,(H,28,29)(H,23,25,27)/b24-21-
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n/an/a 7.60n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241821
PNG
(CHEMBL4068704)
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n/an/a 7.80n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Alpha-L-fucosidase I


(Homo sapiens (Human))
BDBM50442341
PNG
(CHEMBL2442786)
Show SMILES C[C@@H]1N[C@H](CC(=O)Nc2ccccc2F)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C14H19FN2O4/c1-7-12(19)14(21)13(20)10(16-7)6-11(18)17-9-5-3-2-4-8(9)15/h2-5,7,10,12-14,16,19-21H,6H2,1H3,(H,17,18)/t7-,10+,12+,13+,14+/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry


Bioorg Med Chem 21: 6565-73 (2013)


Article DOI: 10.1016/j.bmc.2013.08.028
BindingDB Entry DOI: 10.7270/Q2G73G5J
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241827
PNG
(CHEMBL4071421)
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n/an/a 8.30n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442499
PNG
(CHEMBL2440424)
Show SMILES Cc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H17N3O3/c1-14-5-8-16(9-6-14)24-22-18(21(27)25-20-4-2-3-11-23-20)12-15-7-10-17(26)13-19(15)28-22/h2-13,26H,1H3,(H,23,25,27)/b24-22-
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n/an/a 8.60n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442495
PNG
(CHEMBL2440416)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NCCCO
Show InChI InChI=1S/C20H20N2O5/c1-26-16-7-4-14(5-8-16)22-20-17(19(25)21-9-2-10-23)11-13-3-6-15(24)12-18(13)27-20/h3-8,11-12,23-24H,2,9-10H2,1H3,(H,21,25)/b22-20-
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n/an/a 8.80n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362841
PNG
(CHEMBL1940399)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1ccccc1O
Show InChI InChI=1S/C19H20O5/c1-23-18-13-16(20)10-8-15(18)9-11-19(22)24-12-4-6-14-5-2-3-7-17(14)21/h2-3,5,7-11,13,20-21H,4,6,12H2,1H3/b11-9+
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n/an/a 9n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442506
PNG
(CHEMBL2440411)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NC(C)C
Show InChI InChI=1S/C20H20N2O4/c1-12(2)21-19(24)17-10-13-4-7-15(23)11-18(13)26-20(17)22-14-5-8-16(25-3)9-6-14/h4-12,23H,1-3H3,(H,21,24)/b22-20-
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n/an/a 9.70n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241823
PNG
(CHEMBL4084456)
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n/an/a 11n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50321717
PNG
(7-hydroxy-2-(4-methoxyphenylimino)-N-(pyridin-2-yl...)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H17N3O4/c1-28-17-9-6-15(7-10-17)24-22-18(21(27)25-20-4-2-3-11-23-20)12-14-5-8-16(26)13-19(14)29-22/h2-13,26H,1H3,(H,23,25,27)/b24-22-
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n/an/a 11n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442498
PNG
(CHEMBL2440414)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H24N2O4/c1-28-19-11-8-17(9-12-19)25-23-20(22(27)24-16-5-3-2-4-6-16)13-15-7-10-18(26)14-21(15)29-23/h7-14,16,26H,2-6H2,1H3,(H,24,27)/b25-23-
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n/an/a 11n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50241829
PNG
(CHEMBL4071420)
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n/an/a 11n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442502
PNG
(CHEMBL2440415)
Show SMILES COc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)NCCO
Show InChI InChI=1S/C19H18N2O5/c1-25-15-6-3-13(4-7-15)21-19-16(18(24)20-8-9-22)10-12-2-5-14(23)11-17(12)26-19/h2-7,10-11,22-23H,8-9H2,1H3,(H,20,24)/b21-19-
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n/an/a 11n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442494
PNG
(CHEMBL2440428)
Show SMILES Oc1ccc2cc(C(=O)Nc3ccccn3)\c(=N\c3ccccc3)oc2c1
Show InChI InChI=1S/C21H15N3O3/c25-16-10-9-14-12-17(20(26)24-19-8-4-5-11-22-19)21(27-18(14)13-16)23-15-6-2-1-3-7-15/h1-13,25H,(H,22,24,26)/b23-21-
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n/an/a 12n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Alpha-L-fucosidase 1


(Bos taurus)
BDBM50442341
PNG
(CHEMBL2442786)
Show SMILES C[C@@H]1N[C@H](CC(=O)Nc2ccccc2F)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C14H19FN2O4/c1-7-12(19)14(21)13(20)10(16-7)6-11(18)17-9-5-3-2-4-8(9)15/h2-5,7,10,12-14,16,19-21H,6H2,1H3,(H,17,18)/t7-,10+,12+,13+,14+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry


Bioorg Med Chem 21: 6565-73 (2013)


Article DOI: 10.1016/j.bmc.2013.08.028
BindingDB Entry DOI: 10.7270/Q2G73G5J
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50442505
PNG
(CHEMBL2440426)
Show SMILES Oc1ccc2cc(C(=O)Nc3ccccn3)\c(=N\c3ccc(I)cc3)oc2c1
Show InChI InChI=1S/C21H14IN3O3/c22-14-5-7-15(8-6-14)24-21-17(20(27)25-19-3-1-2-10-23-19)11-13-4-9-16(26)12-18(13)28-21/h1-12,26H,(H,23,25,27)/b24-21-
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Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362844
PNG
(CHEMBL1940396)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1cccc(O)c1
Show InChI InChI=1S/C18H18O5/c1-22-17-12-16(20)7-5-14(17)6-8-18(21)23-10-9-13-3-2-4-15(19)11-13/h2-8,11-12,19-20H,9-10H2,1H3/b8-6+
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n/an/a 13n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442505
PNG
(CHEMBL2440426)
Show SMILES Oc1ccc2cc(C(=O)Nc3ccccn3)\c(=N\c3ccc(I)cc3)oc2c1
Show InChI InChI=1S/C21H14IN3O3/c22-14-5-7-15(8-6-14)24-21-17(20(27)25-19-3-1-2-10-23-19)11-13-4-9-16(26)12-18(13)28-21/h1-12,26H,(H,23,25,27)/b24-21-
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Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442503
PNG
(CHEMBL2440427)
Show SMILES OC(=O)Cc1ccc(cc1)\N=c1/oc2cc(O)ccc2cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C23H17N3O5/c27-17-9-6-15-12-18(22(30)26-20-3-1-2-10-24-20)23(31-19(15)13-17)25-16-7-4-14(5-8-16)11-21(28)29/h1-10,12-13,27H,11H2,(H,28,29)(H,24,26,30)/b25-23-
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n/an/a 13n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362846
PNG
(CHEMBL1940394)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1ccccc1
Show InChI InChI=1S/C18H18O4/c1-21-17-13-16(19)9-7-15(17)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
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n/an/a 13n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362843
PNG
(CHEMBL1940397)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1ccc(O)cc1
Show InChI InChI=1S/C18H18O5/c1-22-17-12-16(20)8-4-14(17)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
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n/an/a 14n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Alpha-L-fucosidase I


(Homo sapiens (Human))
BDBM50442339
PNG
(CHEMBL2442788)
Show SMILES C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C14H19FN2O4/c1-7-12(19)14(21)13(20)10(16-7)6-11(18)17-9-4-2-8(15)3-5-9/h2-5,7,10,12-14,16,19-21H,6H2,1H3,(H,17,18)/t7-,10+,12+,13+,14+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry


Bioorg Med Chem 21: 6565-73 (2013)


Article DOI: 10.1016/j.bmc.2013.08.028
BindingDB Entry DOI: 10.7270/Q2G73G5J
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50442500
PNG
(CHEMBL2440425)
Show SMILES Oc1ccc2cc(C(=O)Nc3ccccn3)\c(=N\c3ccc(Br)cc3)oc2c1
Show InChI InChI=1S/C21H14BrN3O3/c22-14-5-7-15(8-6-14)24-21-17(20(27)25-19-3-1-2-10-23-19)11-13-4-9-16(26)12-18(13)28-21/h1-12,26H,(H,23,25,27)/b24-21-
PDB

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n/an/a 14n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH


Bioorg Med Chem 21: 6378-84 (2013)


Article DOI: 10.1016/j.bmc.2013.08.059
BindingDB Entry DOI: 10.7270/Q25T3MX4
More data for this
Ligand-Target Pair
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