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Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'soda' and Initial = 'm'   
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 C1


(Homo sapiens (Human))
BDBM50330427
PNG
(5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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0.860n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330428
PNG
(5-Chloro-4-hydroxy-3'-methylbiphenyl-3-carboxylic ...)
Show SMILES Cc1cccc(c1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11ClO3/c1-8-3-2-4-9(5-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)
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1.30n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330426
PNG
(5-Fluoro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(F)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9FO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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1.30n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330426
PNG
(5-Fluoro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(F)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9FO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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1.5n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330432
PNG
(5-Chloro-4-hydroxy-4'-isobutylbiphenyl-3-carboxyli...)
Show SMILES CC(C)Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-10(2)7-11-3-5-12(6-4-11)13-8-14(17(20)21)16(19)15(18)9-13/h3-6,8-10,19H,7H2,1-2H3,(H,20,21)
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2n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330431
PNG
(4'-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxylic a...)
Show SMILES CCCCc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-2-3-4-11-5-7-12(8-6-11)13-9-14(17(20)21)16(19)15(18)10-13/h5-10,19H,2-4H2,1H3,(H,20,21)
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2.10n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330429
PNG
(5-Chloro-4-hydroxy-4'-methylbiphenyl-3-carboxylic ...)
Show SMILES Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11ClO3/c1-8-2-4-9(5-3-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)
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2.60n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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5.90n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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9n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330431
PNG
(4'-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxylic a...)
Show SMILES CCCCc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-2-3-4-11-5-7-12(8-6-11)13-9-14(17(20)21)16(19)15(18)10-13/h5-10,19H,2-4H2,1H3,(H,20,21)
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14n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50394657
PNG
(CHEMBL270067)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
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15n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde redu...


J Nat Prod 74: 1201-6 (2011)


Article DOI: 10.1021/np200118q
BindingDB Entry DOI: 10.7270/Q25D8SXZ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330428
PNG
(5-Chloro-4-hydroxy-3'-methylbiphenyl-3-carboxylic ...)
Show SMILES Cc1cccc(c1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11ClO3/c1-8-3-2-4-9(5-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)
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17n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330427
PNG
(5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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21n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330424
PNG
(5-Chloro-4-hydroxy-4'-(trifluoromethoxy)biphenyl-3...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H8ClF3O4/c15-11-6-8(5-10(12(11)19)13(20)21)7-1-3-9(4-2-7)22-14(16,17)18/h1-6,19H,(H,20,21)
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26n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330424
PNG
(5-Chloro-4-hydroxy-4'-(trifluoromethoxy)biphenyl-3...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H8ClF3O4/c15-11-6-8(5-10(12(11)19)13(20)21)7-1-3-9(4-2-7)22-14(16,17)18/h1-6,19H,(H,20,21)
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29n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330432
PNG
(5-Chloro-4-hydroxy-4'-isobutylbiphenyl-3-carboxyli...)
Show SMILES CC(C)Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-10(2)7-11-3-5-12(6-4-11)13-8-14(17(20)21)16(19)15(18)9-13/h3-6,8-10,19H,7H2,1-2H3,(H,20,21)
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29n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
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)
Aldo-keto reductase family member 1B10 (AKR1B10)


(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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50n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde redu...


J Nat Prod 74: 1201-6 (2011)


Article DOI: 10.1021/np200118q
BindingDB Entry DOI: 10.7270/Q25D8SXZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330429
PNG
(5-Chloro-4-hydroxy-4'-methylbiphenyl-3-carboxylic ...)
Show SMILES Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11ClO3/c1-8-2-4-9(5-3-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)
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63n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330425
PNG
(3-chloro-2-hydroxy-5-(phenylethynyl)benzoic acid |...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)C#Cc1ccccc1
Show InChI InChI=1S/C15H9ClO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,(H,18,19)
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64n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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70n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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72n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of dehydrogenase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as NADP+-li...


J Nat Prod 74: 1201-6 (2011)


Article DOI: 10.1021/np200118q
BindingDB Entry DOI: 10.7270/Q25D8SXZ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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82n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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87n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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87n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330423
PNG
(4'-tert-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxy...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-17(2,3)12-6-4-10(5-7-12)11-8-13(16(20)21)15(19)14(18)9-11/h4-9,19H,1-3H3,(H,20,21)
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96n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50240769
PNG
(3-Phenyl-5-bromosalicylic acid | 5-Bromo-2-hydroxy...)
Show SMILES OC(=O)c1cc(Br)cc(c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-9-6-10(8-4-2-1-3-5-8)12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
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140n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330425
PNG
(3-chloro-2-hydroxy-5-(phenylethynyl)benzoic acid |...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)C#Cc1ccccc1
Show InChI InChI=1S/C15H9ClO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,(H,18,19)
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168n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50330430
PNG
(5-Chloro-4-hydroxy-4'-(1-methoxyethyl)biphenyl-3-c...)
Show SMILES COC(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C16H15ClO4/c1-9(21-2)10-3-5-11(6-4-10)12-7-13(16(19)20)15(18)14(17)8-12/h3-9,18H,1-2H3,(H,19,20)
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340n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330423
PNG
(4'-tert-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxy...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-17(2,3)12-6-4-10(5-7-12)11-8-13(16(20)21)15(19)14(18)9-11/h4-9,19H,1-3H3,(H,20,21)
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470n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50240769
PNG
(3-Phenyl-5-bromosalicylic acid | 5-Bromo-2-hydroxy...)
Show SMILES OC(=O)c1cc(Br)cc(c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-9-6-10(8-4-2-1-3-5-8)12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
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1.97E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of dehydrogenase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as NADP+-li...


J Nat Prod 74: 1201-6 (2011)


Article DOI: 10.1021/np200118q
BindingDB Entry DOI: 10.7270/Q25D8SXZ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50330430
PNG
(5-Chloro-4-hydroxy-4'-(1-methoxyethyl)biphenyl-3-c...)
Show SMILES COC(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C16H15ClO4/c1-9(21-2)10-3-5-11(6-4-10)12-7-13(16(19)20)15(18)14(17)8-12/h3-9,18H,1-2H3,(H,19,20)
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3.00E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4.20E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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1.82E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 1 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50240769
PNG
(3-Phenyl-5-bromosalicylic acid | 5-Bromo-2-hydroxy...)
Show SMILES OC(=O)c1cc(Br)cc(c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-9-6-10(8-4-2-1-3-5-8)12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
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2.10E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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2.30E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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4.57E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 1 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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n/an/a 6n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of 20-alpha HSD (unknown origin)


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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))
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))
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))
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
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362842
PNG
(CHEMBL1940398)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C19H20O4/c1-22-18-14-17(20)11-9-16(18)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,20H,5,8,13H2,1H3/b12-10+
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n/an/a 16n/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))
BDBM50362845
PNG
(CHEMBL1940395)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1ccccc1O
Show InChI InChI=1S/C18H18O5/c1-22-17-12-15(19)8-6-14(17)7-9-18(21)23-11-10-13-4-2-3-5-16(13)20/h2-9,12,19-20H,10-11H2,1H3/b9-7+
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n/an/a 17n/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))
BDBM50362847
PNG
(CHEMBL1940393)
Show SMILES Oc1ccc(\C=C\C(=O)OCCCc2ccccc2)cc1
Show InChI InChI=1S/C18H18O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-13,19H,4,7,14H2/b13-10+
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n/an/a 21n/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
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