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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein phosphatase non-receptor type 22' and Ligand = 'BDBM50436357'   
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
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50436357
PNG
(CHEMBL2396719)
Show SMILES OC(=O)c1cc2c(C#Cc3cccc(Cl)c3)c(oc2cc1O)-c1ccc(OCC(=O)NC2CC2)cc1
Show InChI InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
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110n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50436357
PNG
(CHEMBL2396719)
Show SMILES OC(=O)c1cc2c(C#Cc3cccc(Cl)c3)c(oc2cc1O)-c1ccc(OCC(=O)NC2CC2)cc1
Show InChI InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
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n/an/a 250n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Reversible inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP ...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50436357
PNG
(CHEMBL2396719)
Show SMILES OC(=O)c1cc2c(C#Cc3cccc(Cl)c3)c(oc2cc1O)-c1ccc(OCC(=O)NC2CC2)cc1
Show InChI InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
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PubMed
n/an/a 259n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Reversible inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP ...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50436357
PNG
(CHEMBL2396719)
Show SMILES OC(=O)c1cc2c(C#Cc3cccc(Cl)c3)c(oc2cc1O)-c1ccc(OCC(=O)NC2CC2)cc1
Show InChI InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
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PC cid
PC sid
PDB
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Article
PubMed
n/an/a 259n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrat...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50436357
PNG
(CHEMBL2396719)
Show SMILES OC(=O)c1cc2c(C#Cc3cccc(Cl)c3)c(oc2cc1O)-c1ccc(OCC(=O)NC2CC2)cc1
Show InChI InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 259n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrat...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)