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Compile Data Set for Download or QSAR

Found 2049 hits with Last Name = 'chapman' and Initial = 'e'   
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
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))		BDBM50610969
PNG
(CHEMBL5278302)
Show SMILES CCCCc1ccc(cc1)-c1ccc(o1)-c1cc(C(O)=O)c2cc(ccc2n1)[N+]([O-])=O
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 4.27E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))		BDBM50610969
PNG
(CHEMBL5278302)
Show SMILES CCCCc1ccc(cc1)-c1ccc(o1)-c1cc(C(O)=O)c2cc(ccc2n1)[N+]([O-])=O
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 4.79E+3n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))		BDBM50610942
PNG
(CHEMBL5267864)
Show SMILES CCCCc1ccc(cc1)-c1ccc(o1)-c1cc(C(O)=O)c2cc(Br)ccc2n1
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 9.59E+3n/an/an/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))		BDBM50610942
PNG
(CHEMBL5267864)
Show SMILES CCCCc1ccc(cc1)-c1ccc(o1)-c1cc(C(O)=O)c2cc(Br)ccc2n1
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 1.03E+4n/an/an/an/an/an/an/an/a


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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
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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
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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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
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
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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
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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
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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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
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
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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
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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)		BDBM50501230
PNG
(CHEMBL3986320)
Show SMILES Oc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(O)cc3)ccc2o1
Show InChI InChI=1S/C25H19N3O7S2/c29-19-6-10-21(11-7-19)36(31,32)27-17-3-1-16(2-4-17)25-26-23-15-18(5-14-24(23)35-25)28-37(33,34)22-12-8-20(30)9-13-22/h1-15,27-30H
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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: 1665-1672 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.034
BindingDB Entry DOI: 10.7270/Q2MG7SWV
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM42034
PNG
(4-(3-nitro-4-oxidanyl-phenyl)-3a,4,5,9b-tetrahydro...)
Show SMILES OC(=O)c1cccc2C3C=CCC3C(Nc12)c1ccc(O)c(c1)[N+]([O-])=O |c:9|
Show InChI InChI=1S/C19H16N2O5/c22-16-8-7-10(9-15(16)21(25)26)17-12-4-1-3-11(12)13-5-2-6-14(19(23)24)18(13)20-17/h1-3,5-9,11-12,17,20,22H,4H2,(H,23,24)
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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
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)
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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
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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
Co-chaperonin GroES


(Escherichia coli)		BDBM50501230
PNG
(CHEMBL3986320)
Show SMILES Oc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(O)cc3)ccc2o1
Show InChI InChI=1S/C25H19N3O7S2/c29-19-6-10-21(11-7-19)36(31,32)27-17-3-1-16(2-4-17)25-26-23-15-18(5-14-24(23)35-25)28-37(33,34)22-12-8-20(30)9-13-22/h1-15,27-30H
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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 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
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
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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)		BDBM50501230
PNG
(CHEMBL3986320)
Show SMILES Oc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc(O)cc3)ccc2o1
Show InChI InChI=1S/C25H19N3O7S2/c29-19-6-10-21(11-7-19)36(31,32)27-17-3-1-16(2-4-17)25-26-23-15-18(5-14-24(23)35-25)28-37(33,34)22-12-8-20(30)9-13-22/h1-15,27-30H
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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 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
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
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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
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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
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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
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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)		BDBM50495826
PNG
(CHEMBL3115909)
Show SMILES OC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccccc1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C44H30N4O4/c49-43(50)35-23-19-33(20-24-35)41-45-37(29-7-3-1-4-8-29)39(47-41)31-15-11-27(12-16-31)28-13-17-32(18-14-28)40-38(30-9-5-2-6-10-30)46-42(48-40)34-21-25-36(26-22-34)44(51)52/h1-26H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
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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
TYR_PHOSPHATASE_2 domain-containing protein


(Mycobacterium tuberculosis)		BDBM50341981
PNG
(2-((3-chlorobenzyl)((5-(N-(3,3-diphenylpropyl)sulf...)
Show SMILES OC(=O)C(=O)N(Cc1ccc(s1)S(=O)(=O)NCCC(c1ccccc1)c1ccccc1)Cc1cccc(Cl)c1
Show InChI InChI=1S/C29H27ClN2O5S2/c30-24-13-7-8-21(18-24)19-32(28(33)29(34)35)20-25-14-15-27(38-25)39(36,37)31-17-16-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-15,18,26,31H,16-17,19-20H2,(H,34,35)
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n/an/a 440n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PtpB

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


Article DOI: 10.1016/j.bmcl.2019.04.034
BindingDB Entry DOI: 10.7270/Q2MG7SWV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Co-chaperonin GroES


(Escherichia coli)		BDBM42034
PNG
(4-(3-nitro-4-oxidanyl-phenyl)-3a,4,5,9b-tetrahydro...)
Show SMILES OC(=O)c1cccc2C3C=CCC3C(Nc12)c1ccc(O)c(c1)[N+]([O-])=O |c:9|
Show InChI InChI=1S/C19H16N2O5/c22-16-8-7-10(9-15(16)21(25)26)17-12-4-1-3-11(12)13-5-2-6-14(19(23)24)18(13)20-17/h1-3,5-9,11-12,17,20,22H,4H2,(H,23,24)
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n/an/a 470n/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)		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)
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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
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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)		BDBM50501263
PNG
(CHEMBL3951335)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc4ncsc4c3)ccc2o1)c1ccc2ncsc2c1
Show InChI InChI=1S/C27H17N5O5S4/c33-40(34,19-6-8-21-25(12-19)38-14-28-21)31-17-3-1-16(2-4-17)27-30-23-11-18(5-10-24(23)37-27)32-41(35,36)20-7-9-22-26(13-20)39-15-29-22/h1-15,31-32H
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n/an/a 550n/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 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
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)
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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)		BDBM50495801
PNG
(CHEMBL3115911)
Show SMILES Oc1ccc(cc1)N1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O
Show InChI InChI=1S/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-
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n/an/a 580n/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)		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
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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
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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)		BDBM82190
PNG
(Salicylic acid derivative, compound 2)
Show SMILES Cc1ccc(C)n1-c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(7-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)
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n/an/a 620n/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)		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
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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)		BDBM50495801
PNG
(CHEMBL3115911)
Show SMILES Oc1ccc(cc1)N1C(=S)S\C(=C/c2ccc(O)c(O)c2)C1=O
Show InChI InChI=1S/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-
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n/an/a 690n/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)		BDBM50495822
PNG
(CHEMBL3115910)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=C2\C(=O)NC(=S)N(Cc3ccco3)C2=O)o1
Show InChI InChI=1S/C20H13N3O6S/c24-18-16(19(25)22(20(30)21-18)11-15-2-1-9-28-15)10-14-7-8-17(29-14)12-3-5-13(6-4-12)23(26)27/h1-10H,11H2,(H,21,24,30)/b16-10-
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n/an/a 700n/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)		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
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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
Co-chaperonin GroES


(Escherichia coli)		BDBM50501239
PNG
(CHEMBL3938421)
Show SMILES Oc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc(O)c3)ccc2o1
Show InChI InChI=1S/C25H19N3O7S2/c29-19-3-1-5-21(14-19)36(31,32)27-17-9-7-16(8-10-17)25-26-23-13-18(11-12-24(23)35-25)28-37(33,34)22-6-2-4-20(30)15-22/h1-15,27-30H
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n/an/a 790n/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 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
More data for this
Ligand-Target Pair
TYR_PHOSPHATASE_2 domain-containing protein


(Mycobacterium tuberculosis)		BDBM50501255
PNG
(CHEMBL3942054)
Show SMILES Brc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc(Br)c3)ccc2o1
Show InChI InChI=1S/C25H17Br2N3O5S2/c26-17-3-1-5-21(13-17)36(31,32)29-19-9-7-16(8-10-19)25-28-23-15-20(11-12-24(23)35-25)30-37(33,34)22-6-2-4-18(27)14-22/h1-15,29-30H
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n/an/a 790n/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
BindingDB Entry DOI: 10.7270/Q2MG7SWV
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM42034
PNG
(4-(3-nitro-4-oxidanyl-phenyl)-3a,4,5,9b-tetrahydro...)
Show SMILES OC(=O)c1cccc2C3C=CCC3C(Nc12)c1ccc(O)c(c1)[N+]([O-])=O |c:9|
Show InChI InChI=1S/C19H16N2O5/c22-16-8-7-10(9-15(16)21(25)26)17-12-4-1-3-11(12)13-5-2-6-14(19(23)24)18(13)20-17/h1-3,5-9,11-12,17,20,22H,4H2,(H,23,24)
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n/an/a 800n/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
Endoplasmic reticulum chaperone BiP


(Homo sapiens (Human))		BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG ...

Bioorg Med Chem Lett 29: 1689-1693 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.041
BindingDB Entry DOI: 10.7270/Q23F4T1X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Co-chaperonin GroES


(Escherichia coli)		BDBM50501263
PNG
(CHEMBL3951335)
Show SMILES O=S(=O)(Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3ccc4ncsc4c3)ccc2o1)c1ccc2ncsc2c1
Show InChI InChI=1S/C27H17N5O5S4/c33-40(34,19-6-8-21-25(12-19)38-14-28-21)31-17-3-1-16(2-4-17)27-30-23-11-18(5-10-24(23)37-27)32-41(35,36)20-7-9-22-26(13-20)39-15-29-22/h1-15,31-32H
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n/an/a 810n/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 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
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
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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)		BDBM50495814
PNG
(CHEMBL3115914)
Show SMILES Oc1ccc(cc1O)C(=O)\C=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H11NO5/c17-13(11-4-8-14(18)15(19)9-11)7-3-10-1-5-12(6-2-10)16(20)21/h1-9,18-19H/b7-3+
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n/an/a 830n/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)		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
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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)		BDBM50495818
PNG
(CHEMBL3115927)
Show SMILES CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
Show InChI InChI=1S/C9H5Br2NO4S/c1-12-8(13)15-6-3(10)2-4-7(5(6)11)16-9(14)17-4/h2H,1H3,(H,12,13)
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n/an/a 890n/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)		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)
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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)		BDBM50501239
PNG
(CHEMBL3938421)
Show SMILES Oc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc(O)c3)ccc2o1
Show InChI InChI=1S/C25H19N3O7S2/c29-19-3-1-5-21(14-19)36(31,32)27-17-9-7-16(8-10-17)25-26-23-13-18(11-12-24(23)35-25)28-37(33,34)22-6-2-4-20(30)15-22/h1-15,27-30H
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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 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)		BDBM50495821
PNG
(CHEMBL3115912)
Show SMILES [O-][N+](=O)c1cccc(\C=C\C(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
Show InChI InChI=1S/C20H14N2O5/c23-18(11-6-14-3-1-4-17(13-14)22(25)26)15-7-9-16(10-8-15)21-20(24)19-5-2-12-27-19/h1-13H,(H,21,24)/b11-6+
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n/an/a 930n/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)		BDBM50501239
PNG
(CHEMBL3938421)
Show SMILES Oc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)-c1nc2cc(NS(=O)(=O)c3cccc(O)c3)ccc2o1
Show InChI InChI=1S/C25H19N3O7S2/c29-19-3-1-5-21(14-19)36(31,32)27-17-9-7-16(8-10-17)25-26-23-13-18(11-12-24(23)35-25)28-37(33,34)22-6-2-4-20(30)15-22/h1-15,27-30H
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n/an/a 970n/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: 1665-1672 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.034
BindingDB Entry DOI: 10.7270/Q2MG7SWV
More data for this
Ligand-Target Pair
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