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BDBM50105156 4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-thieno[2,3-c]pyridine-2-carboxylic acid methylamide::CHEMBL117279

SMILES: CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1

InChI Key: InChIKey=RUTWUYYXKRJIPS-UHFFFAOYSA-N

Data: 11 IC50

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 11 hits for monomerid = 50105156   
Target/Host
(Institution)
LigandTarget/Host
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
Selectin E


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to IL-1beta induced Selectin E in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to TNF-alpha induced VCAM-1 in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to IL-1beta induced Intercellular adhesion molecule-1 in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to PMA induced VCAM-1 in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to PMA induced Intercellular adhesion molecule-1 in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of selectin E in human endothelial cells


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to TNF-alpha induced Intercellular adhesion molecule-1 in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to TNF-alpha induced Selectin E in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
PDB

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n/an/a 120n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VCAM-1 in human endothelial cells


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
PDB

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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory potency compared to IL-1beta induced VCAM-1 in human endothelial cells (ELISA assay)


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50105156
PNG
(4-{4-[2-(2-Methoxy-ethoxy)-ethoxymethyl]-phenoxy}-...)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
Show InChI InChI=1S/C21H24N2O5S/c1-22-21(24)19-11-17-18(12-23-13-20(17)29-19)28-16-5-3-15(4-6-16)14-27-10-9-26-8-7-25-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
PDB
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells


J Med Chem 44: 3469-87 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair