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BDBM50303183 2-(4-oxo-5-((1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-3-yl)ethanesulfonic acid::CHEMBL565584::cid_4064091

SMILES: Cc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1

InChI Key: InChIKey=XEFPJRJQIDICJP-UYRXBGFRSA-N

Data: 4 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 4 hits for monomerid = 50303183   
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
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50303183
PNG
(2-(4-oxo-5-((1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)me...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1
Show InChI InChI=1S/C22H19N3O4S3/c1-15-7-9-16(10-8-15)20-17(14-25(23-20)18-5-3-2-4-6-18)13-19-21(26)24(22(30)31-19)11-12-32(27,28)29/h2-10,13-14H,11-12H2,1H3,(H,27,28,29)/b19-13-
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PCBioAssay
n/an/a 4.93E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q2NC5ZRN
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50303183
PNG
(2-(4-oxo-5-((1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)me...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1
Show InChI InChI=1S/C22H19N3O4S3/c1-15-7-9-16(10-8-15)20-17(14-25(23-20)18-5-3-2-4-6-18)13-19-21(26)24(22(30)31-19)11-12-32(27,28)29/h2-10,13-14H,11-12H2,1H3,(H,27,28,29)/b19-13-
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PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant vaccina H1-related phosphatase


J Med Chem 52: 6716-23 (2009)


Article DOI: 10.1021/jm901016k
BindingDB Entry DOI: 10.7270/Q2VX0GK3
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM50303183
PNG
(2-(4-oxo-5-((1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)me...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1
Show InChI InChI=1S/C22H19N3O4S3/c1-15-7-9-16(10-8-15)20-17(14-25(23-20)18-5-3-2-4-6-18)13-19-21(26)24(22(30)31-19)11-12-32(27,28)29/h2-10,13-14H,11-12H2,1H3,(H,27,28,29)/b19-13-
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PCBioAssay
n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2JD4VDZ
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM50303183
PNG
(2-(4-oxo-5-((1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)me...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1
Show InChI InChI=1S/C22H19N3O4S3/c1-15-7-9-16(10-8-15)20-17(14-25(23-20)18-5-3-2-4-6-18)13-19-21(26)24(22(30)31-19)11-12-32(27,28)29/h2-10,13-14H,11-12H2,1H3,(H,27,28,29)/b19-13-
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n/an/a 1.04E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GM85XC
More data for this
Ligand-Target Pair