BindingDB logo
myBDB logout

PubMed code 30852084

Compile Data Set for Download or QSAR

Found 291 hits of Enzyme Inhibition Constant Data   
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)		BDBM50366944
PNG
(Azovan Blue | Azovan sodium | EVANS BLUE)
Show SMILES Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 |w:34.37,7.7|
Show InChI InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 39n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM50012070
PNG
(5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...)
Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50366944
PNG
(Azovan Blue | Azovan sodium | EVANS BLUE)
Show SMILES Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 |w:34.37,7.7|
Show InChI InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 87n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM50366944
PNG
(Azovan Blue | Azovan sodium | EVANS BLUE)
Show SMILES Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 |w:34.37,7.7|
Show InChI InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 170n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM60918
PNG
(5-Amino-2-hydroxy-benzoic acid | MESALAMINE | MLS0...)
Show SMILES Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50012070
PNG
(5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...)
Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 290n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM26655
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-ch...)
Show SMILES Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 360n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM50523758
PNG
(Phosphated riboflavin | Photrexa | RIBOFLAVIN 5'-P...)
Show SMILES Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)([O-])=O)c2cc1C |r|
Show InChI InChI=1S/C17H21N4O9P.Na.2H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;2*1H2/q;+1;;/p-1/t11-,12+,14-;;;/m0.../s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM26655
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-ch...)
Show SMILES Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 390n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 430n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM60918
PNG
(5-Amino-2-hydroxy-benzoic acid | MESALAMINE | MLS0...)
Show SMILES Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 490n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50523756
PNG
(ERYTHROSINE SODIUM)
Show SMILES [Na;v0+].[Na;v0+].[#8-]-c1c(I)cc2c(-[#8]-c3c(I)c(-[#8-])c(I)cc3C22[#8]-[#6](=O)-c3ccccc23)c1I
Show InChI InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H/p-2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3|
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 570n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 580n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 590n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 660n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50523758
PNG
(Phosphated riboflavin | Photrexa | RIBOFLAVIN 5'-P...)
Show SMILES Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)([O-])=O)c2cc1C |r|
Show InChI InChI=1S/C17H21N4O9P.Na.2H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;2*1H2/q;+1;;/p-1/t11-,12+,14-;;;/m0.../s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 770n/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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM50105463
PNG
(2,7-diamino-10-ethyl-9-phenylphenanthridinium brom...)
Show SMILES CCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 830n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM60986
PNG
(MLS001335996 | SMR000857330 | TANNIC ACID | cid_16...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 870n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3|
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 900n/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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM60986
PNG
(MLS001335996 | SMR000857330 | TANNIC ACID | cid_16...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.00E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50523756
PNG
(ERYTHROSINE SODIUM)
Show SMILES [Na;v0+].[Na;v0+].[#8-]-c1c(I)cc2c(-[#8]-c3c(I)c(-[#8-])c(I)cc3C22[#8]-[#6](=O)-c3ccccc23)c1I
Show InChI InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H/p-2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM152157
PNG
(US8987474, Hematin)
Show SMILES OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O |c:3,21,t:1|
Show InChI InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 1.20E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.20E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 1.30E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM31712
PNG
(HEXACHLOROPHENE | Hexach-lorophene | MLS000028433 ...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.30E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM31712
PNG
(HEXACHLOROPHENE | Hexach-lorophene | MLS000028433 ...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.40E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM152157
PNG
(US8987474, Hematin)
Show SMILES OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O |c:3,21,t:1|
Show InChI InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 1.80E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50523760
PNG
(CHEMBL4448756)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#6]-[#8]-c1cc(ccc1\[#7]=[#7]\c1ccc2c(cc(c(-[#7])c2c1-[#8])S([#8])([#8])[#8-])S([#8])([#8])[#8-])-c1ccc(\[#7]=[#7]\c2ccc3c(cc(c(-[#7])c3c2-[#8])S([#8-])(=O)=O)S([#8-])(=O)=O)c(-[#8]-[#6])c1
Show InChI InChI=1S/C34H32N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-45,49-51H,35-36H2,1-2H3,(H,46,47,48)(H,52,53,54)/p-4/b39-37+,40-38+
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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM26655
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-ch...)
Show SMILES Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem

Patents

Similars
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 Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50048280
PNG
(6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic ac...)
Show SMILES COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C(O)=O |TLB:7:8:11:15.14.13,THB:9:10:13:17.8.16,9:8:11.10.15:13,16:8:11:15.14.13,16:14:11:17.9.8|
Show InChI InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem

Patents

Similars
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 Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Patents
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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.20E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM50048280
PNG
(6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic ac...)
Show SMILES COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C(O)=O |TLB:7:8:11:15.14.13,THB:9:10:13:17.8.16,9:8:11.10.15:13,16:8:11:15.14.13,16:14:11:17.9.8|
Show InChI InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.30E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM67454
PNG
(1,2,4-trihydroxy-9,10-anthraquinone | 1,2,4-trihyd...)
Show SMILES Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Show InChI InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.30E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50105463
PNG
(2,7-diamino-10-ethyl-9-phenylphenanthridinium brom...)
Show SMILES CCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.40E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.50E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.80E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.80E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM50523756
PNG
(ERYTHROSINE SODIUM)
Show SMILES [Na;v0+].[Na;v0+].[#8-]-c1c(I)cc2c(-[#8]-c3c(I)c(-[#8-])c(I)cc3C22[#8]-[#6](=O)-c3ccccc23)c1I
Show InChI InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H/p-2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.90E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Thiosulfate sulfurtransferase


(Homo sapiens)		BDBM71542
PNG
((4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)ami...)
Show SMILES COc1cc(NC(C)CCCN)c2ncccc2c1
Show InChI InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.90E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50523755
PNG
(CHEBI:15430 | PROTOPORPHYRIN | Protoporphyrin IX)
Show SMILES Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+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 ...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 3.10E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)		BDBM50451094
PNG
(Ascorbyl Palmitate | Ascorbyl palmitate (E5) | E30...)
Show SMILES [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCCCCCC |c:6|
Show InChI InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.10E+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...

Bioorg Med Chem Lett 29: 1106-1112 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.028
BindingDB Entry DOI: 10.7270/Q2NZ8C33
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 291 total )  |  Next  |  Last  >>
* indicates data uncertainty>20%