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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 330.4
BDBM50098487

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

Found 3 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
Selectin E


(Homo sapiens)
BDBM50098487
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES CONC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
Show InChI InChI=1S/C16H14N2O2S2/c1-10-3-5-11(6-4-10)21-14-8-17-9-15-12(14)7-13(22-15)16(19)18-20-2/h3-9H,1-2H3,(H,18,19)
PDB
MMDB

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CHEMBL
PC cid
PC sid
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Patents


Similars

Article
PubMed
n/an/a 88n/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)
BDBM50098487
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES CONC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
Show InChI InChI=1S/C16H14N2O2S2/c1-10-3-5-11(6-4-10)21-14-8-17-9-15-12(14)7-13(22-15)16(19)18-20-2/h3-9H,1-2H3,(H,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 170n/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))
BDBM50098487
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES CONC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
Show InChI InChI=1S/C16H14N2O2S2/c1-10-3-5-11(6-4-10)21-14-8-17-9-15-12(14)7-13(22-15)16(19)18-20-2/h3-9H,1-2H3,(H,18,19)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.10E+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