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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Heme oxygenase 1' and Ligand = 'BDBM50183062'   
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
Heme oxygenase 1


(Rattus norvegicus (rat))
BDBM50183062
PNG
(1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Show InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins...


Eur J Med Chem 148: 54-62 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.007
BindingDB Entry DOI: 10.7270/Q28P633V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heme oxygenase 1


(Rattus norvegicus (rat))
BDBM50183062
PNG
(1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Show InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Inhibition of recombinant truncated HO-1 (Met1 to Pro267) in rat spleen microsomes expressed in Escherichia coli by spectrometry based assay


Eur J Med Chem 167: 439-453 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.027
BindingDB Entry DOI: 10.7270/Q2P55S0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heme oxygenase 1


(Rattus norvegicus (rat))
BDBM50183062
PNG
(1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Show InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat spleen HO1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heme oxygenase 1


(Rattus norvegicus (rat))
BDBM50183062
PNG
(1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Show InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of HO1 in rat spleen microsomal fraction assessed as carbon monoxide production


J Med Chem 51: 5943-52 (2008)


Article DOI: 10.1021/jm800505m
BindingDB Entry DOI: 10.7270/Q2RX9BWZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heme oxygenase 1


(Rattus norvegicus (rat))
BDBM50183062
PNG
(1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Show InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat spleen microsome HO1


Bioorg Med Chem 15: 3225-34 (2007)


Article DOI: 10.1016/j.bmc.2007.02.034
BindingDB Entry DOI: 10.7270/Q2MG7QBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)