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PubMed code 28287700

Compile data set for download or QSAR
Found 7 hits of 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50080464
PNG
(ALR2 inhibitor, 12 | CHEMBL1405739)
Show SMILES OC(=O)Cn1c2ccccc2c2nnc(S)nc12
Show InChI InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
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UniChem

Similars

Article
PubMed
n/an/an/a 38n/an/an/a8.5n/a



Philipps-Universitšt 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM228819
PNG
(Minalrestat (2))
Show SMILES Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)C3(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)
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n/an/an/a 5.5n/an/an/a8.5n/a



Philipps-Universitšt 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM228822
PNG
(ALR2 inhibitor, 11)
Show SMILES OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C22H18N2O6/c25-21(26)14-30-20-10-9-17(16-6-2-1-3-7-16)12-19(20)22(27)23-13-15-5-4-8-18(11-15)24(28)29/h1-12H,13-14H2,(H,23,27)(H,25,26)
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UniChem
PDB
Article
PubMed
n/an/an/a 15n/an/an/a8.5n/a



Philipps-Universitšt 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)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM228820
PNG
(2-(2-(Benzylcarbamoyl)-5-fluorophenoxy)acetic acid...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C15H12FNO4/c16-10-6-7-12(13(8-10)21-9-14(18)19)15(20)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,20)(H,18,19)
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n/an/an/a 7.50E+3n/an/an/a8.5n/a



Philipps-Universitšt 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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16239
PNG
(2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}ph...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
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PDB
Article
PubMed
n/an/an/a 14n/an/an/a8.5n/a



Philipps-Universitšt 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)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM228821
PNG
(ALR2 inhibitor, 8)
Show SMILES OC(=O)COc1cc(F)ccc1C(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H11FN2O6/c16-9-4-5-12(13(6-9)24-8-14(19)20)15(21)17-10-2-1-3-11(7-10)18(22)23/h1-7H,8H2,(H,17,21)(H,19,20)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 23n/an/an/a8.5n/a



Philipps-Universitšt 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
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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Article
PubMed
n/an/an/a 16n/an/an/a8.5n/a



Philipps-Universitšt 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)
Found 10 hits of 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)

(Homo sapiens (Human))
BDBM228821
JPEG
(ALR2 inhibitor, 8)
GoogleScholar
PDB
PC cid
PC sid
-44.3-21.3-65.610.7824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228822
JPEG
(ALR2 inhibitor, 11)
GoogleScholar
PDB
PC cid
PC sid
PDB
-43.5-12.3-55.810.6824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228825
JPEG
(2-(2-((Benzo[d]thiazol-2-ylmethyl)carbamoyl)-5-flu...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-41.7-8.94-50.6n/a824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228825
JPEG
(2-(2-((Benzo[d]thiazol-2-ylmethyl)carbamoyl)-5-flu...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-41.5-12.5-5410.3824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228824
JPEG
(2-(5-Fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy)ace...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-31.5-14.7-46.28.55824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228823
JPEG
(2-(2-Carbamoyl-5-fluorophenoxy)acetic acid (4))
GoogleScholar
PDB
PC cid
PC sid
PDB
-29.6-5.66-35.48.18824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228823
JPEG
(2-(2-Carbamoyl-5-fluorophenoxy)acetic acid (4))
GoogleScholar
PDB
PC cid
PC sid
PDB
-29.4-9.54-398.14824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228820
JPEG
(2-(2-(Benzylcarbamoyl)-5-fluorophenoxy)acetic acid...)
GoogleScholar
PDB
PC cid
PC sid
-29.3-0.596-29.98.12824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228820
JPEG
(2-(2-(Benzylcarbamoyl)-5-fluorophenoxy)acetic acid...)
GoogleScholar
PDB
PC cid
PC sid
-28.8-1.79-30.68.04824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM228826
JPEG
(3-((2-(Carboxymethoxy)-4-fluorobenzamido)methyl)be...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-25.4-11.0-36.47.44824.9



Philipps-Universitšt Marburg





ACS Chem Biol 12: 1397-1415 (2017)

* indicates data uncertainty>20%