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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Co-chaperonin GroES' and Ligand = 'BDBM50468089'   
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
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expre...


Bioorg Med Chem Lett 26: 3127-3134 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.089
BindingDB Entry DOI: 10.7270/Q22J6FW2
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expre...


Bioorg Med Chem Lett 26: 3127-3134 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.089
BindingDB Entry DOI: 10.7270/Q22J6FW2
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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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 coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...


J Med Chem 61: 10651-10664 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01293
BindingDB Entry DOI: 10.7270/Q2MG7S6W
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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UniChem
Article
PubMed
n/an/a 1.70E+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: 10651-10664 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01293
BindingDB Entry DOI: 10.7270/Q2MG7S6W
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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PC sid
UniChem
Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preinc...


Bioorg Med Chem Lett 24: 786-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.100
BindingDB Entry DOI: 10.7270/Q27D2Z3M
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expre...


Bioorg Med Chem Lett 26: 3127-3134 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.089
BindingDB Entry DOI: 10.7270/Q22J6FW2
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH ...


Bioorg Med Chem Lett 24: 786-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.100
BindingDB Entry DOI: 10.7270/Q27D2Z3M
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expre...


Bioorg Med Chem Lett 26: 3127-3134 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.089
BindingDB Entry DOI: 10.7270/Q22J6FW2
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468089
PNG
(CHEMBL1632145)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H11Br2ClN2O2S2/c21-10-7-12(18(26)13(22)8-10)19(27)24-11-5-6-16(14(23)9-11)28-20-25-15-3-1-2-4-17(15)29-20/h1-9,26H,(H,24,27)
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expre...


Bioorg Med Chem Lett 26: 3127-3134 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.089
BindingDB Entry DOI: 10.7270/Q22J6FW2
More data for this
Ligand-Target Pair