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BDBM50104677 3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-one::CHEMBL110642

SMILES: CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O

InChI Key: InChIKey=CBAJICLXNWJUJE-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50104677   
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
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM50104677
PNG
(3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-on...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h19H,2-16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against vaccinia VH1-related phosphatase(VHR)


J Med Chem 44: 3216-22 (2001)


Article DOI: 10.1021/jm0100741
BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104677
PNG
(3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-on...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h19H,2-16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


Article DOI: 10.1021/jm0100741
BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM50104677
PNG
(3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-on...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h19H,2-16H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP a...


Eur J Med Chem 97: 42-54 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.036
BindingDB Entry DOI: 10.7270/Q2TF002F
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM50104677
PNG
(3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-on...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h19H,2-16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.40E+3n/an/an/an/an/an/a



University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formati...


Eur J Med Chem 97: 42-54 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.036
BindingDB Entry DOI: 10.7270/Q2TF002F
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50104677
PNG
(3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-on...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h19H,2-16H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate in...


Eur J Med Chem 97: 42-54 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.036
BindingDB Entry DOI: 10.7270/Q2TF002F
More data for this
Ligand-Target Pair