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PDB code 2PF8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 13 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
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n/an/a 3n/an/an/an/a7.0n/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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 9n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ALR2


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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 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)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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 9n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against human Aldose reductase (human AR)


J Med Chem 43: 2479-83 (2000)


BindingDB Entry DOI: 10.7270/Q2HH6JBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (269/315 = 85%)
(Rattus norvegicus)
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 29n/an/an/an/an/an/a



Beijing Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis


Eur J Med Chem 46: 1536-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.072
BindingDB Entry DOI: 10.7270/Q2DJ5JF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
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n/an/a 30n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
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n/an/a 30n/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of AR (unknown origin)


J Med Chem 58: 2047-67 (2015)


Article DOI: 10.1021/jm500907a
BindingDB Entry DOI: 10.7270/Q2D79D4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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 30n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity for human Aldose reductase 2 expressed in Escherichia coli


J Med Chem 47: 4530-7 (2004)


Article DOI: 10.1021/jm0497794
BindingDB Entry DOI: 10.7270/Q2M9085V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (269/315 = 85%)
(Rattus norvegicus)
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



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat ALR2 aldose reductase


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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

  (269/315 = 85%)
(Rattus norvegicus)
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



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against rat Aldose reductase (AR)


J Med Chem 43: 2479-83 (2000)


BindingDB Entry DOI: 10.7270/Q2HH6JBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1

  (315/316 > 99%)
(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/an/a 16n/an/an/a8.5n/a



Philipps-Universität Marburg



Assay Description
The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...


ACS Chem Biol 12: 1397-1415 (2017)


Article DOI: 10.1021/acschembio.7b00062
BindingDB Entry DOI: 10.7270/Q2416VXX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 3 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Aldose reductase (AR)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
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-46.728.8-75.58.18824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)

Aldose reductase (AR)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16313
JPEG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
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-40.9n/an/a7.17n/a24.9



Philipps-University Marburg





J Mol Biol 356: 45-56 (2006)

Aldose Reductase (ALR2) Mutant (L300P)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
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-38.929.7-68.66.81824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)


Similar Ligands in BindingDB*

Found 3 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Aldose reductase (AR)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
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-46.728.8-75.58.18824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)

Aldose reductase (AR)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16313
JPEG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
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PC sid
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-40.9n/an/a7.17n/a24.9



Philipps-University Marburg





J Mol Biol 356: 45-56 (2006)

Aldose Reductase (ALR2) Mutant (L300P)  (315/316 > 99%)

(Homo sapiens (Human))
BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
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PC cid
PC sid
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-38.929.7-68.66.81824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output