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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 180.2
BDBM37871
Purchase
Wt: 281.3
BDBM50029629
Wt: 279.3
BDBM50029631
Wt: 265.3
BDBM50029632
Wt: 251.3
BDBM50029637
Wt: 198.6
BDBM50098495
Purchase
Wt: 253.3
BDBM50098500
Wt: 257.3
BDBM50098518
Wt: 269.3
BDBM50098477
Purchase
Wt: 277.3
BDBM50098519
Wt: 273.3
BDBM50098483
Wt: 212.6
BDBM50098484
Wt: 284.3
BDBM50105170
Wt: 270.3
BDBM50105203
Wt: 285.3
BDBM50105173
Displayed 1 to 15 (of 153 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 47 hits in this display   
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
Cyclin-C


(Homo sapiens)
BDBM50105170
PNG
(4-p-Tolyloxy-thieno[2,3-c]pyridine-2-carboxylic ac...)
Show SMILES Cc1ccc(Oc2cncc3sc(cc23)C(N)=O)cc1
Show InChI InChI=1S/C15H12N2O2S/c1-9-2-4-10(5-3-9)19-12-7-17-8-14-11(12)6-13(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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n/an/a 6n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50105170
PNG
(4-p-Tolyloxy-thieno[2,3-c]pyridine-2-carboxylic ac...)
Show SMILES Cc1ccc(Oc2cncc3sc(cc23)C(N)=O)cc1
Show InChI InChI=1S/C15H12N2O2S/c1-9-2-4-10(5-3-9)19-12-7-17-8-14-11(12)6-13(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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n/an/a 20n/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)


Article DOI: 10.1021/jm0101702
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)
BDBM50105170
PNG
(4-p-Tolyloxy-thieno[2,3-c]pyridine-2-carboxylic ac...)
Show SMILES Cc1ccc(Oc2cncc3sc(cc23)C(N)=O)cc1
Show InChI InChI=1S/C15H12N2O2S/c1-9-2-4-10(5-3-9)19-12-7-17-8-14-11(12)6-13(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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n/an/a 20n/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)


Article DOI: 10.1021/jm0101702
BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50105173
PNG
(4-(4-Amino-phenoxy)-thieno[2,3-c]pyridine-2-carbox...)
Show SMILES NC(=O)c1cc2c(Oc3ccc(N)cc3)cncc2s1
Show InChI InChI=1S/C14H11N3O2S/c15-8-1-3-9(4-2-8)19-11-6-17-7-13-10(11)5-12(20-13)14(16)18/h1-7H,15H2,(H2,16,18)
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n/an/a 35n/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)


Article DOI: 10.1021/jm0101702
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)
BDBM50105173
PNG
(4-(4-Amino-phenoxy)-thieno[2,3-c]pyridine-2-carbox...)
Show SMILES NC(=O)c1cc2c(Oc3ccc(N)cc3)cncc2s1
Show InChI InChI=1S/C14H11N3O2S/c15-8-1-3-9(4-2-8)19-11-6-17-7-13-10(11)5-12(20-13)14(16)18/h1-7H,15H2,(H2,16,18)
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n/an/a 42n/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)


Article DOI: 10.1021/jm0101702
BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50029632
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
Show InChI InChI=1S/C13H15NO3S/c1-7(2)17-11-9-6-8(16-3)4-5-10(9)18-12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50105203
PNG
(4-Phenoxy-thieno[2,3-c]pyridine-2-carboxylic acid ...)
Show SMILES NC(=O)c1cc2c(Oc3ccccc3)cncc2s1
Show InChI InChI=1S/C14H10N2O2S/c15-14(17)12-6-10-11(7-16-8-13(10)19-12)18-9-4-2-1-3-5-9/h1-8H,(H2,15,17)
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n/an/a 60n/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)


Article DOI: 10.1021/jm0101702
BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50105173
PNG
(4-(4-Amino-phenoxy)-thieno[2,3-c]pyridine-2-carbox...)
Show SMILES NC(=O)c1cc2c(Oc3ccc(N)cc3)cncc2s1
Show InChI InChI=1S/C14H11N3O2S/c15-8-1-3-9(4-2-8)19-11-6-17-7-13-10(11)5-12(20-13)14(16)18/h1-7H,15H2,(H2,16,18)
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n/an/a 64n/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)


Article DOI: 10.1021/jm0101702
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)
BDBM50105203
PNG
(4-Phenoxy-thieno[2,3-c]pyridine-2-carboxylic acid ...)
Show SMILES NC(=O)c1cc2c(Oc3ccccc3)cncc2s1
Show InChI InChI=1S/C14H10N2O2S/c15-14(17)12-6-10-11(7-16-8-13(10)19-12)18-9-4-2-1-3-5-9/h1-8H,(H2,15,17)
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n/an/a 120n/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)


Article DOI: 10.1021/jm0101702
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)
BDBM50029632
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
Show InChI InChI=1S/C13H15NO3S/c1-7(2)17-11-9-6-8(16-3)4-5-10(9)18-12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 140n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50029632
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
Show InChI InChI=1S/C13H15NO3S/c1-7(2)17-11-9-6-8(16-3)4-5-10(9)18-12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 175n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098484
PNG
(4-Chloro-thieno[2,3-c]pyridine-2-carboxylic acid a...)
Show SMILES NC(=O)c1cc2c(Cl)cncc2s1
Show InChI InChI=1S/C8H5ClN2OS/c9-5-2-11-3-7-4(5)1-6(13-7)8(10)12/h1-3H,(H2,10,12)
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n/an/a 250n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098484
PNG
(4-Chloro-thieno[2,3-c]pyridine-2-carboxylic acid a...)
Show SMILES NC(=O)c1cc2c(Cl)cncc2s1
Show InChI InChI=1S/C8H5ClN2OS/c9-5-2-11-3-7-4(5)1-6(13-7)8(10)12/h1-3H,(H2,10,12)
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n/an/a 360n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50029632
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
Show InChI InChI=1S/C13H15NO3S/c1-7(2)17-11-9-6-8(16-3)4-5-10(9)18-12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 390n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50029632
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
Show InChI InChI=1S/C13H15NO3S/c1-7(2)17-11-9-6-8(16-3)4-5-10(9)18-12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 700n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50105203
PNG
(4-Phenoxy-thieno[2,3-c]pyridine-2-carboxylic acid ...)
Show SMILES NC(=O)c1cc2c(Oc3ccccc3)cncc2s1
Show InChI InChI=1S/C14H10N2O2S/c15-14(17)12-6-10-11(7-16-8-13(10)19-12)18-9-4-2-1-3-5-9/h1-8H,(H2,15,17)
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n/an/a>1.00E+3n/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)


Article DOI: 10.1021/jm0101702
BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098484
PNG
(4-Chloro-thieno[2,3-c]pyridine-2-carboxylic acid a...)
Show SMILES NC(=O)c1cc2c(Cl)cncc2s1
Show InChI InChI=1S/C8H5ClN2OS/c9-5-2-11-3-7-4(5)1-6(13-7)8(10)12/h1-3H,(H2,10,12)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50029631
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES CNC(=O)c1sc2ccc(OC)cc2c1OC(C)C
Show InChI InChI=1S/C14H17NO3S/c1-8(2)18-12-10-7-9(17-4)5-6-11(10)19-13(12)14(16)15-3/h5-8H,1-4H3,(H,15,16)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098518
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine | CHEMBL26...)
Show SMILES Cc1ccc(Sc2cncc3sccc23)cc1
Show InChI InChI=1S/C14H11NS2/c1-10-2-4-11(5-3-10)17-14-9-15-8-13-12(14)6-7-16-13/h2-9H,1H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098518
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine | CHEMBL26...)
Show SMILES Cc1ccc(Sc2cncc3sccc23)cc1
Show InChI InChI=1S/C14H11NS2/c1-10-2-4-11(5-3-10)17-14-9-15-8-13-12(14)6-7-16-13/h2-9H,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098518
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine | CHEMBL26...)
Show SMILES Cc1ccc(Sc2cncc3sccc23)cc1
Show InChI InChI=1S/C14H11NS2/c1-10-2-4-11(5-3-10)17-14-9-15-8-13-12(14)6-7-16-13/h2-9H,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098483
PNG
(6-Ethyl-4-(pyridin-2-ylsulfanyl)-thieno[2,3-d]pyri...)
Show SMILES CCc1cc2c(Sc3ccccn3)ncnc2s1
Show InChI InChI=1S/C13H11N3S2/c1-2-9-7-10-12(17-9)15-8-16-13(10)18-11-5-3-4-6-14-11/h3-8H,2H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50029637
PNG
(5-Hydroxy-3-isopropoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES CC(C)Oc1c(sc2ccc(O)cc12)C(N)=O
Show InChI InChI=1S/C12H13NO3S/c1-6(2)16-10-8-5-7(14)3-4-9(8)17-11(10)12(13)15/h3-6,14H,1-2H3,(H2,13,15)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50029637
PNG
(5-Hydroxy-3-isopropoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES CC(C)Oc1c(sc2ccc(O)cc12)C(N)=O
Show InChI InChI=1S/C12H13NO3S/c1-6(2)16-10-8-5-7(14)3-4-9(8)17-11(10)12(13)15/h3-6,14H,1-2H3,(H2,13,15)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098483
PNG
(6-Ethyl-4-(pyridin-2-ylsulfanyl)-thieno[2,3-d]pyri...)
Show SMILES CCc1cc2c(Sc3ccccn3)ncnc2s1
Show InChI InChI=1S/C13H11N3S2/c1-2-9-7-10-12(17-9)15-8-16-13(10)18-11-5-3-4-6-14-11/h3-8H,2H2,1H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098500
PNG
(CHEMBL268667 | Thiocarbamic acid S-(2-carbamoyl-th...)
Show SMILES NC(=O)Sc1cncc2sc(cc12)C(N)=O
Show InChI InChI=1S/C9H7N3O2S2/c10-8(13)5-1-4-6(15-5)2-12-3-7(4)16-9(11)14/h1-3H,(H2,10,13)(H2,11,14)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50029629
PNG
(3-Isopropoxy-5-methoxy-1-oxo-1H-1lambda*4*-benzo[b...)
Show SMILES COc1ccc2c(c1)c(OC(C)C)c(C(N)=O)s2=O
Show InChI InChI=1S/C13H15NO4S/c1-7(2)18-11-9-6-8(17-3)4-5-10(9)19(16)12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of ICAM expression by ELISA at the dose of 30 microM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098500
PNG
(CHEMBL268667 | Thiocarbamic acid S-(2-carbamoyl-th...)
Show SMILES NC(=O)Sc1cncc2sc(cc12)C(N)=O
Show InChI InChI=1S/C9H7N3O2S2/c10-8(13)5-1-4-6(15-5)2-12-3-7(4)16-9(11)14/h1-3H,(H2,10,13)(H2,11,14)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098500
PNG
(CHEMBL268667 | Thiocarbamic acid S-(2-carbamoyl-th...)
Show SMILES NC(=O)Sc1cncc2sc(cc12)C(N)=O
Show InChI InChI=1S/C9H7N3O2S2/c10-8(13)5-1-4-6(15-5)2-12-3-7(4)16-9(11)14/h1-3H,(H2,10,13)(H2,11,14)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM37871
PNG
(6-Ethyl-thieno[2,3-d]pyrimidin-4-ol | 6-ethyl-3H-t...)
Show SMILES CCc1cc2c(nc[nH]c2=O)s1
Show InChI InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
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n/an/a 5.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2F769ZM
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50029629
PNG
(3-Isopropoxy-5-methoxy-1-oxo-1H-1lambda*4*-benzo[b...)
Show SMILES COc1ccc2c(c1)c(OC(C)C)c(C(N)=O)s2=O
Show InChI InChI=1S/C13H15NO4S/c1-7(2)18-11-9-6-8(17-3)4-5-10(9)19(16)12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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n/an/a 6.60E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of E-selection expression by ELISA at the dose of 30 microM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50029631
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES CNC(=O)c1sc2ccc(OC)cc2c1OC(C)C
Show InChI InChI=1S/C14H17NO3S/c1-8(2)18-12-10-7-9(17-4)5-6-11(10)19-13(12)14(16)15-3/h5-8H,1-4H3,(H,15,16)
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n/an/a 6.60E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM


J Med Chem 37: 717-8 (1994)


Article DOI: 10.1021/jm00032a001
BindingDB Entry DOI: 10.7270/Q2H99481
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50105170
PNG
(4-p-Tolyloxy-thieno[2,3-c]pyridine-2-carboxylic ac...)
Show SMILES Cc1ccc(Oc2cncc3sc(cc23)C(N)=O)cc1
Show InChI InChI=1S/C15H12N2O2S/c1-9-2-4-10(5-3-9)19-12-7-17-8-14-11(12)6-13(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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n/an/a 1.10E+4n/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)


Article DOI: 10.1021/jm0101702
BindingDB Entry DOI: 10.7270/Q2KW5FBM
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098495
PNG
(4-Chloro-6-ethyl-thieno[2,3-d]pyrimidine | CHEMBL2...)
Show SMILES CCc1cc2c(Cl)ncnc2s1
Show InChI InChI=1S/C8H7ClN2S/c1-2-5-3-6-7(9)10-4-11-8(6)12-5/h3-4H,2H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098519
PNG
((6-Ethyl-thieno[2,3-d]pyrimidin-4-yl)-(5-methyl-[1...)
Show SMILES CCc1cc2c(Nc3nnc(C)s3)ncnc2s1
Show InChI InChI=1S/C11H11N5S2/c1-3-7-4-8-9(12-5-13-10(8)18-7)14-11-16-15-6(2)17-11/h4-5H,3H2,1-2H3,(H,12,13,14,16)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098495
PNG
(4-Chloro-6-ethyl-thieno[2,3-d]pyrimidine | CHEMBL2...)
Show SMILES CCc1cc2c(Cl)ncnc2s1
Show InChI InChI=1S/C8H7ClN2S/c1-2-5-3-6-7(9)10-4-11-8(6)12-5/h3-4H,2H2,1H3
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n/an/a 2.70E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098483
PNG
(6-Ethyl-4-(pyridin-2-ylsulfanyl)-thieno[2,3-d]pyri...)
Show SMILES CCc1cc2c(Sc3ccccn3)ncnc2s1
Show InChI InChI=1S/C13H11N3S2/c1-2-9-7-10-12(17-9)15-8-16-13(10)18-11-5-3-4-6-14-11/h3-8H,2H2,1H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098519
PNG
((6-Ethyl-thieno[2,3-d]pyrimidin-4-yl)-(5-methyl-[1...)
Show SMILES CCc1cc2c(Nc3nnc(C)s3)ncnc2s1
Show InChI InChI=1S/C11H11N5S2/c1-3-7-4-8-9(12-5-13-10(8)18-7)14-11-16-15-6(2)17-11/h4-5H,3H2,1-2H3,(H,12,13,14,16)
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n/an/a 4.20E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50098477
PNG
(Benzyl-(6-ethyl-thieno[2,3-d]pyrimidin-4-yl)-amine...)
Show SMILES CCc1cc2c(NCc3ccccc3)ncnc2s1
Show InChI InChI=1S/C15H15N3S/c1-2-12-8-13-14(17-10-18-15(13)19-12)16-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17,18)
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n/an/a 4.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098477
PNG
(Benzyl-(6-ethyl-thieno[2,3-d]pyrimidin-4-yl)-amine...)
Show SMILES CCc1cc2c(NCc3ccccc3)ncnc2s1
Show InChI InChI=1S/C15H15N3S/c1-2-12-8-13-14(17-10-18-15(13)19-12)16-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17,18)
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n/an/a 5.60E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM50098477
PNG
(Benzyl-(6-ethyl-thieno[2,3-d]pyrimidin-4-yl)-amine...)
Show SMILES CCc1cc2c(NCc3ccccc3)ncnc2s1
Show InChI InChI=1S/C15H15N3S/c1-2-12-8-13-14(17-10-18-15(13)19-12)16-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17,18)
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n/an/a 5.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM37871
PNG
(6-Ethyl-thieno[2,3-d]pyrimidin-4-ol | 6-ethyl-3H-t...)
Show SMILES CCc1cc2c(nc[nH]c2=O)s1
Show InChI InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q24X565S
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098519
PNG
((6-Ethyl-thieno[2,3-d]pyrimidin-4-yl)-(5-methyl-[1...)
Show SMILES CCc1cc2c(Nc3nnc(C)s3)ncnc2s1
Show InChI InChI=1S/C11H11N5S2/c1-3-7-4-8-9(12-5-13-10(8)18-7)14-11-16-15-6(2)17-11/h4-5H,3H2,1-2H3,(H,12,13,14,16)
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n/an/a 9.20E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM37871
PNG
(6-Ethyl-thieno[2,3-d]pyrimidin-4-ol | 6-ethyl-3H-t...)
Show SMILES CCc1cc2c(nc[nH]c2=O)s1
Show InChI InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens)
BDBM50098495
PNG
(4-Chloro-6-ethyl-thieno[2,3-d]pyrimidine | CHEMBL2...)
Show SMILES CCc1cc2c(Cl)ncnc2s1
Show InChI InChI=1S/C8H7ClN2S/c1-2-5-3-6-7(9)10-4-11-8(6)12-5/h3-4H,2H2,1H3
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
VCAM-1


(Homo sapiens (human))
BDBM37871
PNG
(6-Ethyl-thieno[2,3-d]pyrimidin-4-ol | 6-ethyl-3H-t...)
Show SMILES CCc1cc2c(nc[nH]c2=O)s1
Show InChI InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of VCAM-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM37871
PNG
(6-Ethyl-thieno[2,3-d]pyrimidin-4-ol | 6-ethyl-3H-t...)
Show SMILES CCc1cc2c(nc[nH]c2=O)s1
Show InChI InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


Article DOI: 10.1021/jm000452m
BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair