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BDBM50450012 CHEMBL4167333

SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1

InChI Key: InChIKey=FAENQDAISVUCOZ-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50450012   
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
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset...


J Med Chem 61: 7345-7357 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00989
BindingDB Entry DOI: 10.7270/Q270840G
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.30E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins by measuring MDH enzyme activity using s...


J Med Chem 61: 7345-7357 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00989
BindingDB Entry DOI: 10.7270/Q270840G
More data for this
Ligand-Target Pair
10 kDa chaperonin


(Escherichia coli)
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...


J Med Chem 61: 7345-7357 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00989
BindingDB Entry DOI: 10.7270/Q270840G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method


Bioorg Med Chem Lett 29: 1665-1672 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.034
More data for this
Ligand-Target Pair
Phosphotyrosine protein phosphatase


(Mycobacterium tuberculosis)
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spect...


Bioorg Med Chem Lett 29: 1665-1672 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.034
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method


Bioorg Med Chem Lett 29: 1665-1672 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.034
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 5


(Homo sapiens (Human))
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method


Bioorg Med Chem Lett 29: 1665-1672 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.034
More data for this
Ligand-Target Pair
10 kDa chaperonin


(Escherichia coli)
BDBM50450012
PNG
(CHEMBL4167333)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C23H14Cl2N4O7S3/c24-17-7-6-16(12-19(17)29(30)31)38(32,33)27-14-3-1-13(2-4-14)23-26-18-11-15(5-8-20(18)36-23)28-39(34,35)22-10-9-21(25)37-22/h1-12,27-28H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...


J Med Chem 61: 7345-7357 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00989
BindingDB Entry DOI: 10.7270/Q270840G
More data for this
Ligand-Target Pair