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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'o''hagan' and Initial = 'hm'   
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)
BDBM50501234
PNG
(CHEMBL3943318)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(N)cc3)ccc2o1
Show InChI InChI=1S/C25H21N5O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H,26-27H2
PDB

UniProtKB/TrEMBL

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468091
PNG
(CHEMBL4277733)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C20H12Br2N2O2S2/c21-11-9-14(18(25)15(22)10-11)19(26)23-12-5-7-13(8-6-12)27-20-24-16-3-1-2-4-17(16)28-20/h1-10,25H,(H,23,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50450011
PNG
(CHEMBL4161487)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C24H14Cl2F3N3O5S3/c25-18-7-6-16(12-17(18)24(27,28)29)39(33,34)31-14-3-1-13(2-4-14)23-30-19-11-15(5-8-20(19)37-23)32-40(35,36)22-10-9-21(26)38-22/h1-12,31-32H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50450001
PNG
(CHEMBL4162794)
Show SMILES Clc1ccc(s1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C21H13Cl2N3O5S4/c22-17-7-9-19(32-17)34(27,28)25-13-3-1-12(2-4-13)21-24-15-11-14(5-6-16(15)31-21)26-35(29,30)20-10-8-18(23)33-20/h1-11,25-26H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501234
PNG
(CHEMBL3943318)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(N)cc3)ccc2o1
Show InChI InChI=1S/C25H21N5O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H,26-27H2
PDB

UniProtKB/TrEMBL

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468091
PNG
(CHEMBL4277733)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C20H12Br2N2O2S2/c21-11-9-14(18(25)15(22)10-11)19(26)23-12-5-7-13(8-6-12)27-20-24-16-3-1-2-4-17(16)28-20/h1-10,25H,(H,23,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501238
PNG
(CHEMBL3913878)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2o1
Show InChI InChI=1S/C25H17F2N3O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501243
PNG
(CHEMBL3903813)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccccc3)ccc2o1)c1ccccc1
Show InChI InChI=1S/C25H19N3O5S2/c29-34(30,21-7-3-1-4-8-21)27-19-13-11-18(12-14-19)25-26-23-17-20(15-16-24(23)33-25)28-35(31,32)22-9-5-2-6-10-22/h1-17,27-28H
PDB

UniProtKB/TrEMBL

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


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50450001
PNG
(CHEMBL4162794)
Show SMILES Clc1ccc(s1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C21H13Cl2N3O5S4/c22-17-7-9-19(32-17)34(27,28)25-13-3-1-12(2-4-13)21-24-15-11-14(5-6-16(15)31-21)26-35(29,30)20-10-8-18(23)33-20/h1-11,25-26H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50468091
PNG
(CHEMBL4277733)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C20H12Br2N2O2S2/c21-11-9-14(18(25)15(22)10-11)19(26)23-12-5-7-13(8-6-12)27-20-24-16-3-1-2-4-17(16)28-20/h1-10,25H,(H,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468082
PNG
(CHEMBL4293874)
Show SMILES Oc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H12BrClN2O2S2/c21-13-5-3-4-12(18(13)25)19(26)23-11-8-9-16(14(22)10-11)27-20-24-15-6-1-2-7-17(15)28-20/h1-10,25H,(H,23,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50450001
PNG
(CHEMBL4162794)
Show SMILES Clc1ccc(s1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C21H13Cl2N3O5S4/c22-17-7-9-19(32-17)34(27,28)25-13-3-1-12(2-4-13)21-24-15-11-14(5-6-16(15)31-21)26-35(29,30)20-10-8-18(23)33-20/h1-11,25-26H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50450011
PNG
(CHEMBL4161487)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C24H14Cl2F3N3O5S3/c25-18-7-6-16(12-17(18)24(27,28)29)39(33,34)31-14-3-1-13(2-4-14)23-30-19-11-15(5-8-20(19)37-23)32-40(35,36)22-10-9-21(26)38-22/h1-12,31-32H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50468082
PNG
(CHEMBL4293874)
Show SMILES Oc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H12BrClN2O2S2/c21-13-5-3-4-12(18(13)25)19(26)23-11-8-9-16(14(22)10-11)27-20-24-15-6-1-2-7-17(15)28-20/h1-10,25H,(H,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50450011
PNG
(CHEMBL4161487)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2o1
Show InChI InChI=1S/C24H14Cl2F3N3O5S3/c25-18-7-6-16(12-17(18)24(27,28)29)39(33,34)31-14-3-1-13(2-4-14)23-30-19-11-15(5-8-20(19)37-23)32-40(35,36)22-10-9-21(26)38-22/h1-12,31-32H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468082
PNG
(CHEMBL4293874)
Show SMILES Oc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C20H12BrClN2O2S2/c21-13-5-3-4-12(18(13)25)19(26)23-11-8-9-16(14(22)10-11)27-20-24-15-6-1-2-7-17(15)28-20/h1-10,25H,(H,23,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50450006
PNG
(CHEMBL3970551)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc(c3)C(F)(F)F)ccc2o1
Show InChI InChI=1S/C27H17F6N3O5S2/c28-26(29,30)17-3-1-5-21(13-17)42(37,38)35-19-9-7-16(8-10-19)25-34-23-15-20(11-12-24(23)41-25)36-43(39,40)22-6-2-4-18(14-22)27(31,32)33/h1-15,35-36H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571159
PNG
(CHEMBL4876581)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NC(=O)c2ccc(Cl)s2)cc1
PDB

UniProtKB/TrEMBL

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


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468086
PNG
(CHEMBL4281802)
Show SMILES COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C21H14BrClN2O2S2/c1-27-19-13(5-4-6-14(19)22)20(26)24-12-9-10-17(15(23)11-12)28-21-25-16-7-2-3-8-18(16)29-21/h2-11H,1H3,(H,24,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501223
PNG
(CHEMBL3979736)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2o1
Show InChI InChI=1S/C25H17Br2N3O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571156
PNG
(CHEMBL4858877)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NS(=O)(=O)c2cc(F)ccc2OC)cc1
PDB

UniProtKB/TrEMBL

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


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501243
PNG
(CHEMBL3903813)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccccc3)ccc2o1)c1ccccc1
Show InChI InChI=1S/C25H19N3O5S2/c29-34(30,21-7-3-1-4-8-21)27-19-13-11-18(12-14-19)25-26-23-17-20(15-16-24(23)33-25)28-35(31,32)22-9-5-2-6-10-22/h1-17,27-28H
PDB

UniProtKB/TrEMBL

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


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571159
PNG
(CHEMBL4876581)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NC(=O)c2ccc(Cl)s2)cc1
PDB

UniProtKB/TrEMBL

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


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501224
PNG
(CHEMBL3908434)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(cc3)C(F)(F)F)ccc2o1
Show InChI InChI=1S/C27H17F6N3O5S2/c28-26(29,30)17-3-10-21(11-4-17)42(37,38)35-19-7-1-16(2-8-19)25-34-23-15-20(9-14-24(23)41-25)36-43(39,40)22-12-5-18(6-13-22)27(31,32)33/h1-15,35-36H
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n/an/a 1.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501238
PNG
(CHEMBL3913878)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2o1
Show InChI InChI=1S/C25H17F2N3O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H
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n/an/a 1.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571157
PNG
(CHEMBL4874757)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1
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n/an/a 2.20E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50571160
PNG
(CHEMBL4858760)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NC(=O)C2CCN(CC2)C(C)=O)cc1
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n/an/a 2.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50495815
PNG
(CHEMBL3115908)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2[nH]1
Show InChI InChI=1S/C27H24N4O4S2/c1-18-3-12-23(13-4-18)36(32,33)30-21-9-7-20(8-10-21)27-28-25-16-11-22(17-26(25)29-27)31-37(34,35)24-14-5-19(2)6-15-24/h3-17,30-31H,1-2H3,(H,28,29)
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n/an/a 2.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50522593
PNG
(CHEMBL1389174)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2o1
Show InChI InChI=1S/C27H23N3O5S2/c1-18-3-12-23(13-4-18)36(31,32)29-21-9-7-20(8-10-21)27-28-25-17-22(11-16-26(25)35-27)30-37(33,34)24-14-5-19(2)6-15-24/h3-17,29-30H,1-2H3
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n/an/a 2.70E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571157
PNG
(CHEMBL4874757)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1
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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571158
PNG
(CHEMBL4855678)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NC(=O)c2cccc(C)c2[N+]([O-])=O)cc1
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n/an/a 2.80E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501256
PNG
(CHEMBL3947198)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2o1
Show InChI InChI=1S/C27H23N3O7S2/c1-35-21-8-12-23(13-9-21)38(31,32)29-19-5-3-18(4-6-19)27-28-25-17-20(7-16-26(25)37-27)30-39(33,34)24-14-10-22(36-2)11-15-24/h3-17,29-30H,1-2H3
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n/an/a 3.00E+4n/an/an/an/an/an/a


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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50522593
PNG
(CHEMBL1389174)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2o1
Show InChI InChI=1S/C27H23N3O5S2/c1-18-3-12-23(13-4-18)36(31,32)29-21-9-7-20(8-10-21)27-28-25-17-22(11-16-26(25)35-27)30-37(33,34)24-14-5-19(2)6-15-24/h3-17,29-30H,1-2H3
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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571156
PNG
(CHEMBL4858877)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NS(=O)(=O)c2cc(F)ccc2OC)cc1
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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501250
PNG
(CHEMBL3978830)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccccc3OC)ccc2o1
Show InChI InChI=1S/C27H23N3O7S2/c1-35-23-7-3-5-9-25(23)38(31,32)29-19-13-11-18(12-14-19)27-28-21-17-20(15-16-22(21)37-27)30-39(33,34)26-10-6-4-8-24(26)36-2/h3-17,29-30H,1-2H3
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n/an/a 3.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50450006
PNG
(CHEMBL3970551)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc(c3)C(F)(F)F)ccc2o1
Show InChI InChI=1S/C27H17F6N3O5S2/c28-26(29,30)17-3-1-5-21(13-17)42(37,38)35-19-9-7-16(8-10-19)25-34-23-15-20(11-12-24(23)41-25)36-43(39,40)22-6-2-4-18(14-22)27(31,32)33/h1-15,35-36H
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TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571158
PNG
(CHEMBL4855678)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NC(=O)c2cccc(C)c2[N+]([O-])=O)cc1
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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501223
PNG
(CHEMBL3979736)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2o1
Show InChI InChI=1S/C25H17Br2N3O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H
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n/an/a 3.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501224
PNG
(CHEMBL3908434)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(cc3)C(F)(F)F)ccc2o1
Show InChI InChI=1S/C27H17F6N3O5S2/c28-26(29,30)17-3-10-21(11-4-17)42(37,38)35-19-7-1-16(2-8-19)25-34-23-15-20(9-14-24(23)41-25)36-43(39,40)22-12-5-18(6-13-22)27(31,32)33/h1-15,35-36H
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n/an/a 3.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501247
PNG
(CHEMBL3934460)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc2o1)c1cccc2ccccc12
Show InChI InChI=1S/C33H23N3O5S2/c37-42(38,31-13-5-9-22-7-1-3-11-27(22)31)35-25-17-15-24(16-18-25)33-34-29-21-26(19-20-30(29)41-33)36-43(39,40)32-14-6-10-23-8-2-4-12-28(23)32/h1-21,35-36H
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n/an/a 3.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468057
PNG
(CHEMBL4281358)
Show SMILES Oc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C20H13BrN2O2S2/c21-15-5-3-4-14(18(15)24)19(25)22-12-8-10-13(11-9-12)26-20-23-16-6-1-2-7-17(16)27-20/h1-11,24H,(H,22,25)
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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468086
PNG
(CHEMBL4281802)
Show SMILES COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
Show InChI InChI=1S/C21H14BrClN2O2S2/c1-27-19-13(5-4-6-14(19)22)20(26)24-12-9-10-17(15(23)11-12)28-21-25-16-7-2-3-8-18(16)29-21/h2-11H,1H3,(H,24,26)
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TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50571160
PNG
(CHEMBL4858760)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(nc2c1)-c1ccc(NC(=O)C2CCN(CC2)C(C)=O)cc1
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TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501229
PNG
(CHEMBL3983712)
Show SMILES Clc1ccccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2o1
Show InChI InChI=1S/C25H17Cl2N3O5S2/c26-19-5-1-3-7-23(19)36(31,32)29-17-11-9-16(10-12-17)25-28-21-15-18(13-14-22(21)35-25)30-37(33,34)24-8-4-2-6-20(24)27/h1-15,29-30H
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50468057
PNG
(CHEMBL4281358)
Show SMILES Oc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C20H13BrN2O2S2/c21-15-5-3-4-14(18(15)24)19(25)22-12-8-10-13(11-9-12)26-20-23-16-6-1-2-7-17(16)27-20/h1-11,24H,(H,22,25)
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TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501250
PNG
(CHEMBL3978830)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccccc3OC)ccc2o1
Show InChI InChI=1S/C27H23N3O7S2/c1-35-23-7-3-5-9-25(23)38(31,32)29-19-13-11-18(12-14-19)27-28-21-17-20(15-16-22(21)37-27)30-39(33,34)26-10-6-4-8-24(26)36-2/h3-17,29-30H,1-2H3
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n/an/a 4.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501247
PNG
(CHEMBL3934460)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc2o1)c1cccc2ccccc12
Show InChI InChI=1S/C33H23N3O5S2/c37-42(38,31-13-5-9-22-7-1-3-11-27(22)31)35-25-17-15-24(16-18-25)33-34-29-21-26(19-20-30(29)41-33)36-43(39,40)32-14-6-10-23-8-2-4-12-28(23)32/h1-21,35-36H
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Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50501229
PNG
(CHEMBL3983712)
Show SMILES Clc1ccccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2o1
Show InChI InChI=1S/C25H17Cl2N3O5S2/c26-19-5-1-3-7-23(19)36(31,32)29-17-11-9-16(10-12-17)25-28-21-15-18(13-14-22(21)35-25)30-37(33,34)24-8-4-2-6-20(24)27/h1-15,29-30H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50501234
PNG
(CHEMBL3943318)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(N)cc3)ccc2o1
Show InChI InChI=1S/C25H21N5O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H,26-27H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50495815
PNG
(CHEMBL3115908)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2[nH]1
Show InChI InChI=1S/C27H24N4O4S2/c1-18-3-12-23(13-4-18)36(32,33)30-21-9-7-20(8-10-21)27-28-25-16-11-22(17-26(25)29-27)31-37(34,35)24-14-5-19(2)6-15-24/h3-17,30-31H,1-2H3,(H,28,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116129
BindingDB Entry DOI: 10.7270/Q2DF6W19
More data for this
Ligand-Target Pair
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