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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50038340   
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 C21


(Mus musculus)
BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
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1.04E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
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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1.10E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
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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2.20E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 30n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(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 40n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM84978
PNG
(Quercitrin | cid_5280459)
Show SMILES C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-24,26-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(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 2.20E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
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 6.90E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 8.50E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 1.23E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
BDBM50038843
PNG
((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...)
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
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n/an/a 2.75E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 2.90E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
BDBM84978
PNG
(Quercitrin | cid_5280459)
Show SMILES C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-24,26-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
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n/an/a 3.33E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
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 4.80E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C21


(Mus musculus)
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 1.58E+5n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AKR1C21


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair