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PDB code 2H4K

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
Protein-tyrosine phosphatase 1B

  (299/299 = 100%)
(Homo sapiens (Human))
BDBM14245
PNG
(4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-car...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
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PC sid
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PDB
Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPN1


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM14245
PNG
(4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-car...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
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PDB
Article
PubMed
3.20E+3 -31.0n/an/an/an/an/a7.022



Wyeth Research



Assay Description
The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...


Bioorg Med Chem Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B

  (299/299 = 100%)
(Homo sapiens (Human))
BDBM14245
PNG
(4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-car...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

MMDB
PDB
Article
PubMed
3.20E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output