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BDBM50183062 1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)methyl)-1H-imidazole hydrochloride::1-((2-(4-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)-1H-imidazole hydrochloride::2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolane hydrochloride::CHEMBL495072::CHEMBL541899

SMILES: Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1

InChI Key: InChIKey=NPIOYRIZNLPLDH-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50183062   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric-oxide synthase, brain


(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
PDB
MMDB

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Article
PubMed
n/an/a 1.82E+5n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat brain nNOS


Citation and Details
More data for this
Ligand-Target Pair
Heme Oxygenase 1 (HO-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
PDB
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heme Oxygenase 2 (HO-2)


(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>1.00E+5n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat brain HO2


Citation and Details
More data for this
Ligand-Target Pair
Heme Oxygenase 1 (HO-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
PDB
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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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heme Oxygenase 2 (HO-2)


(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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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat brain microsome HO2


Citation and Details
More data for this
Ligand-Target Pair
Heme Oxygenase 1 (HO-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
PDB
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PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2E1


(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
Reactome pathway
SMPDB pathway
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Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


Citation and Details
More data for this
Ligand-Target Pair