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BDBM50379825 CHEMBL2011701

SMILES: OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1

InChI Key: InChIKey=NWQQGEXGFLBXEX-SJIIYNIPSA-N

Data: 1 KI  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 5 hits for monomerid = 50379825   
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
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM50379825
PNG
(CHEMBL2011701)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.54E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Lin...


Eur J Med Chem 50: 332-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.012
BindingDB Entry DOI: 10.7270/Q2DN461B
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50379825
PNG
(CHEMBL2011701)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weav...


Eur J Med Chem 50: 332-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.012
BindingDB Entry DOI: 10.7270/Q2DN461B
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50379825
PNG
(CHEMBL2011701)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot


Eur J Med Chem 50: 332-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.012
BindingDB Entry DOI: 10.7270/Q2DN461B
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50379825
PNG
(CHEMBL2011701)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weav...


Eur J Med Chem 50: 332-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.012
BindingDB Entry DOI: 10.7270/Q2DN461B
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM50379825
PNG
(CHEMBL2011701)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Lin...


Eur J Med Chem 50: 332-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.012
BindingDB Entry DOI: 10.7270/Q2DN461B
More data for this
Ligand-Target Pair