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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 2949   
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))
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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Article
PubMed
5.90 -47.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (H222S)


(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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PubMed
58 -41.3n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
70 -40.8n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L54V)


(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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PubMed
85 -40.4n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L306A)


(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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Article
PubMed
270 -37.5n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L308A)


(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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Article
PubMed
2.80E+3 -31.7n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (AK1C4)


(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)
UniProtKB/SwissProt

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Article
PubMed
2.40E+4 -26.4n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
9.40E+4 -23.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)