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Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'demopoulos' and Initial = 'vj'   
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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1 |r|
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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8n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to BCl2


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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30n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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36n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1 |r|
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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62n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to BCl2


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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180n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to MCL1


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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320n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to BCl2


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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480n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50122956
PNG
(CHEMBL138065 | [2,4-Bis-(4-methoxy-benzoyl)-pyrrol...)
Show SMILES COc1ccc(cc1)C(=O)c1cc(C(=O)c2ccc(OC)cc2)n(CC(O)=O)c1
Show InChI InChI=1S/C22H19NO6/c1-28-17-7-3-14(4-8-17)21(26)16-11-19(23(12-16)13-20(24)25)22(27)15-5-9-18(29-2)10-6-15/h3-12H,13H2,1-2H3,(H,24,25)
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n/an/a 2.36n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(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 3.10n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 10n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 11n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of CDK4


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/a 13.7n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 16n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of CDK6


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(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 |r|
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 35n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(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 35n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(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 |r|
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 70n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50425858
PNG
(CHEMBL2312338)
Show SMILES Oc1c(F)cc(cc1F)-n1cccc1C(=O)c1ccc(Br)cc1F
Show InChI InChI=1S/C17H9BrF3NO2/c18-9-3-4-11(12(19)6-9)16(23)15-2-1-5-22(15)10-7-13(20)17(24)14(21)8-10/h1-8,24H
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n/an/a 190n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry


Bioorg Med Chem 21: 869-73 (2013)


Article DOI: 10.1016/j.bmc.2012.12.015
BindingDB Entry DOI: 10.7270/Q22N53KJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
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 249n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(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 |r|
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 249n/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Eur J Med Chem 45: 1663-6 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.007
BindingDB Entry DOI: 10.7270/Q2N58MJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
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 250n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
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 250n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against rat lens aldose reductase


J Med Chem 47: 2706-9 (2004)


Article DOI: 10.1021/jm031060t
BindingDB Entry DOI: 10.7270/Q2NZ8720
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
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 250n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member A1


(Rattus norvegicus)
BDBM50330615
PNG
(4-Amino-N-(4-bromo-2-fluorobenzyl)-N-(3,5-difluoro...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C19H14BrF3N2O3S/c20-12-2-1-11(16(21)7-12)10-25(14-8-17(22)19(26)18(23)9-14)29(27,28)15-5-3-13(24)4-6-15/h1-9,26H,10,24H2
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n/an/a 323n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50336704
PNG
((1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-2-yl)(...)
Show SMILES COc1ccc(cc1)C(=O)c1cccn1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H13F2NO3/c1-24-13-6-4-11(5-7-13)17(22)16-3-2-8-21(16)12-9-14(19)18(23)15(20)10-12/h2-10,23H,1H3
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n/an/a 390n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


Bioorg Med Chem 19: 1426-33 (2011)


Article DOI: 10.1016/j.bmc.2011.01.009
BindingDB Entry DOI: 10.7270/Q2KP82FG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50146186
PNG
(CHEMBL329563 | [1-(3-Amino-5-fluoro-4-hydroxy-phen...)
Show SMILES Nc1cc(cc(F)c1O)-n1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H13FN2O2/c18-14-8-13(9-15(19)17(14)22)20-7-6-12(10-20)16(21)11-4-2-1-3-5-11/h1-10,22H,19H2
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n/an/a 396n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against rat lens aldose reductase


J Med Chem 47: 2706-9 (2004)


Article DOI: 10.1021/jm031060t
BindingDB Entry DOI: 10.7270/Q2NZ8720
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50330615
PNG
(4-Amino-N-(4-bromo-2-fluorobenzyl)-N-(3,5-difluoro...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C19H14BrF3N2O3S/c20-12-2-1-11(16(21)7-12)10-25(14-8-17(22)19(26)18(23)9-14)29(27,28)15-5-3-13(24)4-6-15/h1-9,26H,10,24H2
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n/an/a 397n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat lens ALR2 by least-square analysis


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50336708
PNG
((1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-3-yl)(...)
Show SMILES Oc1c(F)cc(cc1F)-n1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H11F2NO2/c18-14-8-13(9-15(19)17(14)22)20-7-6-12(10-20)16(21)11-4-2-1-3-5-11/h1-10,22H
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n/an/a 400n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


Bioorg Med Chem 19: 1426-33 (2011)


Article DOI: 10.1016/j.bmc.2011.01.009
BindingDB Entry DOI: 10.7270/Q2KP82FG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50237838
PNG
((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(4,5-dihy...)
Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1cc(O)c(O)cc1[N+]([O-])=O
Show InChI InChI=1S/C18H14N2O12/c21-12-3-8(10(19(28)29)6-14(12)23)1-2-17(25)32-16(18(26)27)5-9-4-13(22)15(24)7-11(9)20(30)31/h1-4,6-7,16,21-24H,5H2,(H,26,27)/b2-1+/t16-/m1/s1
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n/an/a 741n/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Eur J Med Chem 45: 1663-6 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.007
BindingDB Entry DOI: 10.7270/Q2N58MJW
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50336705
PNG
((1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-2-yl)(...)
Show SMILES Oc1c(F)cc(cc1F)-n1cccc1C(=O)c1ccccc1
Show InChI InChI=1S/C17H11F2NO2/c18-13-9-12(10-14(19)17(13)22)20-8-4-7-15(20)16(21)11-5-2-1-3-6-11/h1-10,22H
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n/an/a 1.06E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


Bioorg Med Chem 19: 1426-33 (2011)


Article DOI: 10.1016/j.bmc.2011.01.009
BindingDB Entry DOI: 10.7270/Q2KP82FG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50336703
PNG
((1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-2-yl)(...)
Show SMILES COc1cccc(c1)C(=O)c1cccn1-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H13F2NO3/c1-24-13-5-2-4-11(8-13)17(22)16-6-3-7-21(16)12-9-14(19)18(23)15(20)10-12/h2-10,23H,1H3
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n/an/a 1.18E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


Bioorg Med Chem 19: 1426-33 (2011)


Article DOI: 10.1016/j.bmc.2011.01.009
BindingDB Entry DOI: 10.7270/Q2KP82FG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50336702
PNG
(CHEMBL1673033 | [1-(2,4-Difluoro-3-hydroxyphenyl)-...)
Show SMILES Oc1c(F)ccc(c1F)-n1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H11F2NO2/c18-13-6-7-14(15(19)17(13)22)20-9-8-12(10-20)16(21)11-4-2-1-3-5-11/h1-10,22H
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n/an/a 1.26E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


Bioorg Med Chem 19: 1426-33 (2011)


Article DOI: 10.1016/j.bmc.2011.01.009
BindingDB Entry DOI: 10.7270/Q2KP82FG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50237839
PNG
((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(3,4-dihy...)
Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H15NO10/c20-12-3-1-9(5-13(12)21)2-4-17(24)29-16(18(25)26)7-10-6-14(22)15(23)8-11(10)19(27)28/h1-6,8,16,20-23H,7H2,(H,25,26)/b4-2+/t16-/m1/s1
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n/an/a 1.84E+3n/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Eur J Med Chem 45: 1663-6 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.007
BindingDB Entry DOI: 10.7270/Q2N58MJW
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50146187
PNG
((3-Benzoyl-pyrrol-1-yl)-acetic acid | 2-(3-benzoyl...)
Show SMILES OC(=O)Cn1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
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n/an/a 1.97E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against rat lens aldose reductase


J Med Chem 47: 2706-9 (2004)


Article DOI: 10.1021/jm031060t
BindingDB Entry DOI: 10.7270/Q2NZ8720
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50146187
PNG
((3-Benzoyl-pyrrol-1-yl)-acetic acid | 2-(3-benzoyl...)
Show SMILES OC(=O)Cn1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
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n/an/a 1.97E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50133496
PNG
((2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydr...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
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n/an/a 3.91E+3n/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Eur J Med Chem 45: 1663-6 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.007
BindingDB Entry DOI: 10.7270/Q2N58MJW
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50425857
PNG
(CHEMBL2312339)
Show SMILES Oc1c(F)cc(cc1F)-n1ccc(c1)C(=O)c1ccc(Br)cc1F
Show InChI InChI=1S/C17H9BrF3NO2/c18-10-1-2-12(13(19)5-10)16(23)9-3-4-22(8-9)11-6-14(20)17(24)15(21)7-11/h1-8,24H
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n/an/a 4.31E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry


Bioorg Med Chem 21: 869-73 (2013)


Article DOI: 10.1016/j.bmc.2012.12.015
BindingDB Entry DOI: 10.7270/Q22N53KJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50425859
PNG
(CHEMBL2312337)
Show SMILES Oc1c(F)cc(cc1F)-n1ccc(c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H15F2NO2/c24-20-12-19(13-21(25)23(20)28)26-11-10-18(14-26)22(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14,28H
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n/an/a 5.63E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry


Bioorg Med Chem 21: 869-73 (2013)


Article DOI: 10.1016/j.bmc.2012.12.015
BindingDB Entry DOI: 10.7270/Q22N53KJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50330613
PNG
(CHEMBL1277386 | N-(4-Bromo-2-fluorobenzyl)-N-(3,5-...)
Show SMILES Oc1c(F)cc(cc1F)N(Cc1ccc(Br)cc1F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H13BrF3NO3S/c20-13-7-6-12(16(21)8-13)11-24(14-9-17(22)19(25)18(23)10-14)28(26,27)15-4-2-1-3-5-15/h1-10,25H,11H2
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n/an/a 5.70E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat lens ALR2 by least-square analysis


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50308548
PNG
(4-(3-Benzoyl-1H-pyrrol-1-yl)butanoic acid | CHEMBL...)
Show SMILES OC(=O)CCCn1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C15H15NO3/c17-14(18)7-4-9-16-10-8-13(11-16)15(19)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,4,7,9H2,(H,17,18)
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n/an/a 6.04E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member A1


(Rattus norvegicus)
BDBM50330610
PNG
(CHEMBL1277203 | N-(4-(N-(3,5-Difluoro-4-hydroxyphe...)
Show SMILES Oc1c(F)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1F
Show InChI InChI=1S/C19H14F2N2O4S/c20-16-10-14(11-17(21)18(16)24)23-28(26,27)15-8-6-13(7-9-15)22-19(25)12-4-2-1-3-5-12/h1-11,23-24H,(H,22,25)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50330610
PNG
(CHEMBL1277203 | N-(4-(N-(3,5-Difluoro-4-hydroxyphe...)
Show SMILES Oc1c(F)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1F
Show InChI InChI=1S/C19H14F2N2O4S/c20-16-10-14(11-17(21)18(16)24)23-28(26,27)15-8-6-13(7-9-15)22-19(25)12-4-2-1-3-5-12/h1-11,23-24H,(H,22,25)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat lens ALR2 by least-square analysis


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50330614
PNG
(CHEMBL1277387 | N-(4-Bromo-2-fluorobenzyl)-N-(3,5-...)
Show SMILES Oc1c(F)cc(cc1F)N(Cc1ccc(Br)cc1F)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H12BrF3N2O5S/c20-12-2-1-11(16(21)7-12)10-24(14-8-17(22)19(26)18(23)9-14)31(29,30)15-5-3-13(4-6-15)25(27)28/h1-9,26H,10H2
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n/an/a 9.00E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat lens ALR2 by least-square analysis


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50308547
PNG
(3-(3-Benzoyl-1H-pyrrol-1-yl)propanoic acid | CHEMB...)
Show SMILES OC(=O)CCn1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C14H13NO3/c16-13(17)7-9-15-8-6-12(10-15)14(18)11-4-2-1-3-5-11/h1-6,8,10H,7,9H2,(H,16,17)
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n/an/a 9.70E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member A1


(Rattus norvegicus)
BDBM50330616
PNG
(CHEMBL1277477 | N-(3,5-Difluoro-4-hydroxyphenyl)-N...)
Show SMILES Oc1c(F)cc(cc1F)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H13F2NO5S2/c19-16-11-13(12-17(20)18(16)22)21(27(23,24)14-7-3-1-4-8-14)28(25,26)15-9-5-2-6-10-15/h1-12,22H
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n/an/a 9.70E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50336706
PNG
((1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-3-yl)(...)
Show SMILES COc1cccc(c1)C(=O)c1ccn(c1)-c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H13F2NO3/c1-24-14-4-2-3-11(7-14)17(22)12-5-6-21(10-12)13-8-15(19)18(23)16(20)9-13/h2-10,23H,1H3
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n/an/a 9.93E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


Bioorg Med Chem 19: 1426-33 (2011)


Article DOI: 10.1016/j.bmc.2011.01.009
BindingDB Entry DOI: 10.7270/Q2KP82FG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member A1


(Rattus norvegicus)
BDBM50251025
PNG
(4-Amino-N-(3,5-difluoro-4-hydroxyphenyl)benzenesul...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C12H10F2N2O3S/c13-10-5-8(6-11(14)12(10)17)16-20(18,19)9-3-1-7(15)2-4-9/h1-6,16-17H,15H2
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n/an/a 1.03E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member A1


(Rattus norvegicus)
BDBM50330613
PNG
(CHEMBL1277386 | N-(4-Bromo-2-fluorobenzyl)-N-(3,5-...)
Show SMILES Oc1c(F)cc(cc1F)N(Cc1ccc(Br)cc1F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H13BrF3NO3S/c20-13-7-6-12(16(21)8-13)11-24(14-9-17(22)19(25)18(23)10-14)28(26,27)15-4-2-1-3-5-15/h1-10,25H,11H2
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n/an/a 1.19E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney AK1A1


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50330611
PNG
(CHEMBL1277297 | N-(4-(N-(3,5-Difluoro-4-hydroxyphe...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C20H16F2N2O5S/c1-29-15-6-2-12(3-7-15)20(26)23-13-4-8-16(9-5-13)30(27,28)24-14-10-17(21)19(25)18(22)11-14/h2-11,24-25H,1H3,(H,23,26)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat lens ALR2 by least-square analysis


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50001061
PNG
(CHEMBL3236020)
Show SMILES Oc1ccc(cc1F)-n1cc(cc1C(=O)C(F)F)C(=O)c1ccccc1
Show InChI InChI=1S/C19H12F3NO3/c20-14-9-13(6-7-16(14)24)23-10-12(8-15(23)18(26)19(21)22)17(25)11-4-2-1-3-5-11/h1-10,19,24H
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n/an/a 1.21E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry


Bioorg Med Chem 22: 2194-207 (2014)


Article DOI: 10.1016/j.bmc.2014.02.016
BindingDB Entry DOI: 10.7270/Q2CJ8G0C
More data for this
Ligand-Target Pair
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