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Compile Data Set for Download or QSAR

Found 53 hits Enz. Inhib. hit(s) with Target = 'Secreted effector protein'   
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
Secreted effector protein


(Yersinia pestis)
BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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1.00E+6n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pseudotuberculosis YopH


Bioorg Med Chem 20: 1940-6 (2012)


Article DOI: 10.1016/j.bmc.2011.11.004
BindingDB Entry DOI: 10.7270/Q23J3DZQ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326496
PNG
(4, 4'-[[2-[[(4-(4-Trifluoromethylthio)phenoxy phen...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(cc3)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C43H31NO10/c45-39(42(48)49)30-10-16-34(17-11-30)52-25-27-6-7-32(26-53-35-18-12-31(13-19-35)40(46)43(50)51)38(24-27)41(47)44-33-14-22-37(23-15-33)54-36-20-8-29(9-21-36)28-4-2-1-3-5-28/h1-24H,25-26H2,(H,44,47)(H,48,49)(H,50,51)
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n/an/a 30n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326497
PNG
(4, 4'-[[2-[[(4-(4-Trifluoromethylthio)phenoxypheny...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)cc1
Show InChI InChI=1S/C38H26F3NO10S/c39-38(40,41)53-31-17-15-30(16-18-31)52-29-13-7-26(8-14-29)42-35(45)32-19-22(20-50-27-9-3-23(4-10-27)33(43)36(46)47)1-2-25(32)21-51-28-11-5-24(6-12-28)34(44)37(48)49/h1-19H,20-21H2,(H,42,45)(H,46,47)(H,48,49)
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n/an/a 50n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326498
PNG
(4, 4'-[[2-[[(4-(4-Ethyl)phenoxyphenyl)amino]carbon...)
Show SMILES CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C39H31NO10/c1-2-24-4-13-32(14-5-24)50-33-19-11-29(12-20-33)40-37(43)34-21-25(22-48-30-15-7-26(8-16-30)35(41)38(44)45)3-6-28(34)23-49-31-17-9-27(10-18-31)36(42)39(46)47/h3-21H,2,22-23H2,1H3,(H,40,43)(H,44,45)(H,46,47)
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n/an/a 70n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326499
PNG
(4, 4'-[[2-[[(4-(4-n-Hexyl)phenoxyphenyl)amino]carb...)
Show SMILES CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C43H39NO10/c1-2-3-4-5-6-28-8-17-36(18-9-28)54-37-23-15-33(16-24-37)44-41(47)38-25-29(26-52-34-19-11-30(12-20-34)39(45)42(48)49)7-10-32(38)27-53-35-21-13-31(14-22-35)40(46)43(50)51/h7-25H,2-6,26-27H2,1H3,(H,44,47)(H,48,49)(H,50,51)
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n/an/a 90n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326500
PNG
(2,2'-(4,4'-(2-(3-(benzyloxy)phenylcarbamoyl)-1,4-p...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2cccc(OCc3ccccc3)c2)cc1
Show InChI InChI=1S/C38H29NO10/c40-34(37(43)44)26-11-15-30(16-12-26)47-22-25-9-10-28(23-49-31-17-13-27(14-18-31)35(41)38(45)46)33(19-25)36(42)39-29-7-4-8-32(20-29)48-21-24-5-2-1-3-6-24/h1-20H,21-23H2,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 100n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326502
PNG
(2,2'-(4,4'-(2-(4-(4-fluorophenoxy)phenylcarbamoyl)...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)cc1
Show InChI InChI=1S/C37H26FNO10/c38-26-7-15-30(16-8-26)49-31-17-9-27(10-18-31)39-35(42)32-19-22(20-47-28-11-3-23(4-12-28)33(40)36(43)44)1-2-25(32)21-48-29-13-5-24(6-14-29)34(41)37(45)46/h1-19H,20-21H2,(H,39,42)(H,43,44)(H,45,46)
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Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326501
PNG
(2,2'-(4,4'-(2-(4-(4-(methylthio)phenoxy)phenylcarb...)
Show SMILES CSc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C38H29NO10S/c1-50-32-18-16-31(17-19-32)49-30-14-8-27(9-15-30)39-36(42)33-20-23(21-47-28-10-4-24(5-11-28)34(40)37(43)44)2-3-26(33)22-48-29-12-6-25(7-13-29)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46)
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Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50342237
PNG
((E)-5-((((3'-(Difluoro(phosphono)methyl)-[1,1'-bip...)
Show SMILES OC(=O)c1ccc(\C=N\OCc2ccc(cc2)-c2cccc(c2)C(F)(F)P(O)(O)=O)o1
Show InChI InChI=1S/C20H16F2NO7P/c21-20(22,31(26,27)28)16-3-1-2-15(10-16)14-6-4-13(5-7-14)12-29-23-11-17-8-9-18(30-17)19(24)25/h1-11H,12H2,(H,24,25)(H2,26,27,28)/b23-11+
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n/an/a 190n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins


J Med Chem 54: 2933-43 (2011)


Article DOI: 10.1021/jm200022g
BindingDB Entry DOI: 10.7270/Q22B8ZBS
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326503
PNG
(2,2'-(4,4'-(2-(4-(p-tolyloxy)phenylcarbamoyl)-1,4-...)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C38H29NO10/c1-23-2-12-31(13-3-23)49-32-18-10-28(11-19-32)39-36(42)33-20-24(21-47-29-14-6-25(7-15-29)34(40)37(43)44)4-5-27(33)22-48-30-16-8-26(9-17-30)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 190n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326504
PNG
(2,2'-(4,4'-(2-(4-(4-butylphenoxy)phenylcarbamoyl)-...)
Show SMILES CCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C41H35NO10/c1-2-3-4-26-6-15-34(16-7-26)52-35-21-13-31(14-22-35)42-39(45)36-23-27(24-50-32-17-9-28(10-18-32)37(43)40(46)47)5-8-30(36)25-51-33-19-11-29(12-20-33)38(44)41(48)49/h5-23H,2-4,24-25H2,1H3,(H,42,45)(H,46,47)(H,48,49)
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n/an/a 200n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326505
PNG
(2,2'-(4,4'-(2-(4-(3,4-dichlorophenoxy)phenylcarbam...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)cc1
Show InChI InChI=1S/C37H25Cl2NO10/c38-31-16-15-29(18-32(31)39)50-28-13-7-25(8-14-28)40-35(43)30-17-21(19-48-26-9-3-22(4-10-26)33(41)36(44)45)1-2-24(30)20-49-27-11-5-23(6-12-27)34(42)37(46)47/h1-18H,19-20H2,(H,40,43)(H,44,45)(H,46,47)
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n/an/a 210n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326506
PNG
(2,2'-(4,4'-(2-(4-(3-chlorophenoxy)phenylcarbamoyl)...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)cc1
Show InChI InChI=1S/C37H26FNO10/c38-26-2-1-3-31(19-26)49-30-16-10-27(11-17-30)39-35(42)32-18-22(20-47-28-12-6-23(7-13-28)33(40)36(43)44)4-5-25(32)21-48-29-14-8-24(9-15-29)34(41)37(45)46/h1-19H,20-21H2,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 220n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326507
PNG
(2,2'-(4,4'-(2-(4-(o-tolyloxy)phenylcarbamoyl)-1,4-...)
Show SMILES Cc1ccccc1Oc1ccc(NC(=O)c2cc(COc3ccc(cc3)C(=O)C(O)=O)ccc2COc2ccc(cc2)C(=O)C(O)=O)cc1
Show InChI InChI=1S/C38H29NO10/c1-23-4-2-3-5-33(23)49-31-18-12-28(13-19-31)39-36(42)32-20-24(21-47-29-14-8-25(9-15-29)34(40)37(43)44)6-7-27(32)22-48-30-16-10-26(11-17-30)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 230n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326508
PNG
(2,2'-(4,4'-(2-(4-phenoxyphenylcarbamoyl)-1,4-pheny...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C37H27NO10/c39-33(36(42)43)24-8-14-28(15-9-24)46-21-23-6-7-26(22-47-29-16-10-25(11-17-29)34(40)37(44)45)32(20-23)35(41)38-27-12-18-31(19-13-27)48-30-4-2-1-3-5-30/h1-20H,21-22H2,(H,38,41)(H,42,43)(H,44,45)
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Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50342236
PNG
(CHEMBL1766711 | difluoro(4'-(((5-(hydroxymethyl)fu...)
Show SMILES OCc1ccc(\C=N\OCc2ccc(cc2)-c2cccc(c2)C(F)(F)P(O)(O)=O)o1
Show InChI InChI=1S/C20H18F2NO6P/c21-20(22,30(25,26)27)17-3-1-2-16(10-17)15-6-4-14(5-7-15)13-28-23-11-18-8-9-19(12-24)29-18/h1-11,24H,12-13H2,(H2,25,26,27)/b23-11+
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NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins


J Med Chem 54: 2933-43 (2011)


Article DOI: 10.1021/jm200022g
BindingDB Entry DOI: 10.7270/Q22B8ZBS
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326509
PNG
(2,2'-(4,4'-(2-(4-(4-isopropylphenoxy)phenylcarbamo...)
Show SMILES CC(C)c1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C40H33NO10/c1-24(2)26-5-17-33(18-6-26)51-34-19-11-30(12-20-34)41-38(44)35-21-25(22-49-31-13-7-27(8-14-31)36(42)39(45)46)3-4-29(35)23-50-32-15-9-28(10-16-32)37(43)40(47)48/h3-21,24H,22-23H2,1-2H3,(H,41,44)(H,45,46)(H,47,48)
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n/an/a 800n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50342235
PNG
(CHEMBL1766710 | difluoro(4'-(((5-methylfuran-2-yl)...)
Show SMILES Cc1ccc(\C=N\OCc2ccc(cc2)-c2cccc(c2)C(F)(F)P(O)(O)=O)o1
Show InChI InChI=1S/C20H18F2NO5P/c1-14-5-10-19(28-14)12-23-27-13-15-6-8-16(9-7-15)17-3-2-4-18(11-17)20(21,22)29(24,25)26/h2-12H,13H2,1H3,(H2,24,25,26)/b23-12+
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NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins


J Med Chem 54: 2933-43 (2011)


Article DOI: 10.1021/jm200022g
BindingDB Entry DOI: 10.7270/Q22B8ZBS
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326510
PNG
(2,2'-(4,4'-(2-(4-(2,4-difluorophenoxy)phenylcarbam...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(F)cc3F)cc2)cc1
Show InChI InChI=1S/C37H25F2NO10/c38-25-7-16-32(31(39)18-25)50-29-14-8-26(9-15-29)40-35(43)30-17-21(19-48-27-10-3-22(4-11-27)33(41)36(44)45)1-2-24(30)20-49-28-12-5-23(6-13-28)34(42)37(46)47/h1-18H,19-20H2,(H,40,43)(H,44,45)(H,46,47)
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n/an/a 910n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326511
PNG
(2,2'-(4,4'-(2-(4-(4-methoxyphenoxy)phenylcarbamoyl...)
Show SMILES COc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C38H29NO11/c1-47-28-16-18-32(19-17-28)50-31-14-8-27(9-15-31)39-36(42)33-20-23(21-48-29-10-4-24(5-11-29)34(40)37(43)44)2-3-26(33)22-49-30-12-6-25(7-13-30)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50342234
PNG
(CHEMBL1766709 | difluoro(4'-((furan-2-ylmethylenea...)
Show SMILES OP(O)(=O)C(F)(F)c1cccc(c1)-c1ccc(CO\N=C\c2ccco2)cc1
Show InChI InChI=1S/C19H16F2NO5P/c20-19(21,28(23,24)25)17-4-1-3-16(11-17)15-8-6-14(7-9-15)13-27-22-12-18-5-2-10-26-18/h1-12H,13H2,(H2,23,24,25)/b22-12+
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n/an/a 1.20E+3n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins


J Med Chem 54: 2933-43 (2011)


Article DOI: 10.1021/jm200022g
BindingDB Entry DOI: 10.7270/Q22B8ZBS
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326512
PNG
(2,2'-(4,4'-(2-(4-(4-cyanophenoxy)phenylcarbamoyl)-...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(cc3)C#N)cc2)cc1
Show InChI InChI=1S/C38H26N2O10/c39-20-23-2-11-31(12-3-23)50-32-17-9-28(10-18-32)40-36(43)33-19-24(21-48-29-13-5-25(6-14-29)34(41)37(44)45)1-4-27(33)22-49-30-15-7-26(8-16-30)35(42)38(46)47/h1-19H,21-22H2,(H,40,43)(H,44,45)(H,46,47)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170983
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H49N3O10/c1-28(2)22-31(43(46)53)24-40(49)39(23-29-16-18-32(19-17-29)56-27-41(50)51)47-44(54)38(20-21-42(52)57-25-30-10-4-3-5-11-30)48-45(55)58-26-37-35-14-8-6-12-33(35)34-13-7-9-15-36(34)37/h3-19,28,31,37-39H,20-27H2,1-2H3,(H2,46,53)(H,47,54)(H,48,55)(H,50,51)/t31-,38+,39+/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170984
PNG
((S)-4-{(S)-4-(R)-Carbamoyl-1-[4-(carboxy-difluoro-...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OC(F)(F)C(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H47F2N3O10/c1-27(2)22-30(41(48)53)24-39(51)38(23-28-16-18-31(19-17-28)60-45(46,47)43(55)56)49-42(54)37(20-21-40(52)58-25-29-10-4-3-5-11-29)50-44(57)59-26-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h3-19,27,30,36-38H,20-26H2,1-2H3,(H2,48,53)(H,49,54)(H,50,57)(H,55,56)/t30-,37+,38+/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170988
PNG
((4-{(S)-2-[(S)-3-Benzyloxycarbonylamino-2-(9H-fluo...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C44H48N4O10/c1-27(2)20-30(41(45)52)22-39(49)37(21-28-16-18-31(19-17-28)56-26-40(50)51)47-42(53)38(23-46-43(54)57-24-29-10-4-3-5-11-29)48-44(55)58-25-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h3-19,27,30,36-38H,20-26H2,1-2H3,(H2,45,52)(H,46,54)(H,47,53)(H,48,55)(H,50,51)/t30-,37+,38+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50317073
PNG
(16-(4-(benzyloxy)phenyl)-3,14-dioxa-2,15-diazahexa...)
Show SMILES OC(=O)c1cc(\C=N\OCCCCCCCCCCO\N=C\c2ccc(OCc3ccccc3)cc2)ccc1O
Show InChI InChI=1S/C32H38N2O6/c35-31-19-16-28(22-30(31)32(36)37)24-34-40-21-11-6-4-2-1-3-5-10-20-39-33-23-26-14-17-29(18-15-26)38-25-27-12-8-7-9-13-27/h7-9,12-19,22-24,35H,1-6,10-11,20-21,25H2,(H,36,37)/b33-23+,34-24+
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n/an/a 2.40E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YopH after 15 mins by pNPP hydrolysis assay


Bioorg Med Chem Lett 20: 2813-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.058
BindingDB Entry DOI: 10.7270/Q2319W2Z
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170995
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethyl-benz...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(CC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H49N3O9/c1-28(2)22-32(43(46)53)25-40(49)39(23-29-16-18-30(19-17-29)24-41(50)51)47-44(54)38(20-21-42(52)56-26-31-10-4-3-5-11-31)48-45(55)57-27-37-35-14-8-6-12-33(35)34-13-7-9-15-36(34)37/h3-19,28,32,37-39H,20-27H2,1-2H3,(H2,46,53)(H,47,54)(H,48,55)(H,50,51)/t32-,38+,39+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170990
PNG
((S)-4-{(S)-4-(R)-Carbamoyl-1-[4-(carboxy-difluoro-...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(cc1)C(F)(F)C(O)=O)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H47F2N3O9/c1-27(2)22-30(41(48)53)24-39(51)38(23-28-16-18-31(19-17-28)45(46,47)43(55)56)49-42(54)37(20-21-40(52)58-25-29-10-4-3-5-11-29)50-44(57)59-26-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h3-19,27,30,36-38H,20-26H2,1-2H3,(H2,48,53)(H,49,54)(H,50,57)(H,55,56)/t30-,37+,38+/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131099
PNG
((S)-4-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C44H48N4O10/c1-27(2)22-37(41(45)52)46-43(54)38(23-28-16-18-30(19-17-28)56-26-39(49)50)47-42(53)36(20-21-40(51)57-24-29-10-4-3-5-11-29)48-44(55)58-25-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)35/h3-19,27,35-38H,20-26H2,1-2H3,(H2,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)/t36-,37-,38-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131100
PNG
(2-{4-[(S)-2-[(S)-4-Benzyloxycarbonyl-2-(9H-fluoren...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H47FN4O12/c1-26(2)22-36(39(47)52)48-41(54)37(23-27-16-18-29(19-17-27)62-45(46,42(55)56)43(57)58)49-40(53)35(20-21-38(51)60-24-28-10-4-3-5-11-28)50-44(59)61-25-34-32-14-8-6-12-30(32)31-13-7-9-15-33(31)34/h3-19,26,34-37H,20-25H2,1-2H3,(H2,47,52)(H,48,54)(H,49,53)(H,50,59)(H,55,56)(H,57,58)/t35-,36-,37-/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131102
PNG
(2-{4-[(S)-2-[(S)-4-Benzyloxycarbonyl-2-(9H-fluoren...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(C(O)=O)C(O)=O)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H47FN4O11/c1-26(2)22-36(39(47)52)48-41(54)37(23-27-16-18-29(19-17-27)45(46,42(55)56)43(57)58)49-40(53)35(20-21-38(51)60-24-28-10-4-3-5-11-28)50-44(59)61-25-34-32-14-8-6-12-30(32)31-13-7-9-15-33(31)34/h3-19,26,34-37H,20-25H2,1-2H3,(H2,47,52)(H,48,54)(H,49,53)(H,50,59)(H,55,56)(H,57,58)/t35-,36-,37-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50342233
PNG
(CHEMBL1766708 | difluoro(4'-((furan-3-ylmethylenea...)
Show SMILES OP(O)(=O)C(F)(F)c1cccc(c1)-c1ccc(CO\N=C\c2ccoc2)cc1
Show InChI InChI=1S/C19H16F2NO5P/c20-19(21,28(23,24)25)18-3-1-2-17(10-18)16-6-4-14(5-7-16)13-27-22-11-15-8-9-26-12-15/h1-12H,13H2,(H2,23,24,25)/b22-11+
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n/an/a 3.69E+3n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins


J Med Chem 54: 2933-43 (2011)


Article DOI: 10.1021/jm200022g
BindingDB Entry DOI: 10.7270/Q22B8ZBS
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170993
PNG
(CHEMBL364349 | {4-[(S)-2-[3-Benzyloxycarbonylamino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)C(CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H45N5O10/c1-24(2)17-30(33(38)45)41-35(47)31(18-25-13-15-29(16-14-25)50-23-32(43)44)42-34(46)28(19-39-36(48)51-21-26-9-5-3-6-10-26)20-40-37(49)52-22-27-11-7-4-8-12-27/h3-16,24,28,30-31H,17-23H2,1-2H3,(H2,38,45)(H,39,48)(H,40,49)(H,41,47)(H,42,46)(H,43,44)/t30-,31-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131104
PNG
((S)-4-{(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C43H47F2N4O10P/c1-26(2)22-36(39(46)51)47-41(53)37(23-27-16-18-29(19-17-27)43(44,45)60(55,56)57)48-40(52)35(20-21-38(50)58-24-28-10-4-3-5-11-28)49-42(54)59-25-34-32-14-8-6-12-30(32)31-13-7-9-15-33(31)34/h3-19,26,34-37H,20-25H2,1-2H3,(H2,46,51)(H,47,53)(H,48,52)(H,49,54)(H2,55,56,57)/t35-,36-,37-/m0/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170986
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCN1CCc2cc(C)ccc12)C(N)=O
Show InChI InChI=1S/C42H52N4O9/c1-27(2)21-32(41(43)52)24-37(47)35(23-29-10-12-33(13-11-29)54-26-39(49)50)45-42(53)34(14-16-40(51)55-25-30-7-5-4-6-8-30)44-38(48)18-20-46-19-17-31-22-28(3)9-15-36(31)46/h4-13,15,22,27,32,34-35H,14,16-21,23-26H2,1-3H3,(H2,43,52)(H,44,48)(H,45,53)(H,49,50)/t32-,34+,35+/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131091
PNG
((S)-4-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCCc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H46N4O10/c1-25(2)21-31(35(39)46)40-37(48)32(22-27-13-15-29(16-14-27)51-24-33(43)44)41-36(47)30(17-18-34(45)52-23-28-11-7-4-8-12-28)42-38(49)50-20-19-26-9-5-3-6-10-26/h3-16,25,30-32H,17-24H2,1-2H3,(H2,39,46)(H,40,48)(H,41,47)(H,42,49)(H,43,44)/t30-,31-,32-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131095
PNG
(5-[(S)-2-[(S)-4-Benzyloxycarbonyl-2-(9H-fluoren-9-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H48N4O12/c1-26(2)20-36(41(46)53)47-43(55)37(22-28-16-18-38(59-25-39(50)51)33(21-28)44(56)57)48-42(54)35(17-19-40(52)60-23-27-10-4-3-5-11-27)49-45(58)61-24-34-31-14-8-6-12-29(31)30-13-7-9-15-32(30)34/h3-16,18,21,26,34-37H,17,19-20,22-25H2,1-2H3,(H2,46,53)(H,47,55)(H,48,54)(H,49,58)(H,50,51)(H,56,57)/t35-,36-,37-/m0/s1
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n/an/a 1.05E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170982
PNG
((S)-4-(3-Anthracen-9-yl-propionylamino)-4-[(S)-4-(...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c2ccccc2cc2ccccc12)C(N)=O
Show InChI InChI=1S/C47H51N3O9/c1-30(2)24-35(46(48)56)27-42(51)41(25-31-16-18-36(19-17-31)58-29-44(53)54)50-47(57)40(21-23-45(55)59-28-32-10-4-3-5-11-32)49-43(52)22-20-39-37-14-8-6-12-33(37)26-34-13-7-9-15-38(34)39/h3-19,26,30,35,40-41H,20-25,27-29H2,1-2H3,(H2,48,56)(H,49,52)(H,50,57)(H,53,54)/t35-,40+,41+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50379184
PNG
(CHEMBL2010868)
Show SMILES OC(=O)c1cc2cccc(O)c2cc1O
Show InChI InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pseudotuberculosis YopH


Bioorg Med Chem 20: 1940-6 (2012)


Article DOI: 10.1016/j.bmc.2011.11.004
BindingDB Entry DOI: 10.7270/Q23J3DZQ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170989
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1cccc2ccccc12)C(N)=O
Show InChI InChI=1S/C43H49N3O9/c1-28(2)23-33(42(44)52)25-38(47)37(24-29-15-18-34(19-16-29)54-27-40(49)50)46-43(53)36(20-22-41(51)55-26-30-9-4-3-5-10-30)45-39(48)21-17-32-13-8-12-31-11-6-7-14-35(31)32/h3-16,18-19,28,33,36-37H,17,20-27H2,1-2H3,(H2,44,52)(H,45,48)(H,46,53)(H,49,50)/t33-,36+,37+/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131093
PNG
((S)-4-[(S)-2-(3,4-Bis-carboxymethoxy-phenyl)-1-((S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(OCC(O)=O)c1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C46H50N4O13/c1-27(2)20-36(43(47)56)48-45(58)37(21-29-16-18-38(60-25-40(51)52)39(22-29)61-26-41(53)54)49-44(57)35(17-19-42(55)62-23-28-10-4-3-5-11-28)50-46(59)63-24-34-32-14-8-6-12-30(32)31-13-7-9-15-33(31)34/h3-16,18,22,27,34-37H,17,19-21,23-26H2,1-2H3,(H2,47,56)(H,48,58)(H,49,57)(H,50,59)(H,51,52)(H,53,54)/t35-,36-,37-/m0/s1
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n/an/a 1.94E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170994
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)COc1cccc2ccccc12)C(N)=O
Show InChI InChI=1S/C42H47N3O10/c1-27(2)21-31(41(43)51)23-36(46)35(22-28-15-17-32(18-16-28)53-26-39(48)49)45-42(52)34(19-20-40(50)55-24-29-9-4-3-5-10-29)44-38(47)25-54-37-14-8-12-30-11-6-7-13-33(30)37/h3-18,27,31,34-35H,19-26H2,1-2H3,(H2,43,51)(H,44,47)(H,45,52)(H,48,49)/t31-,34+,35+/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170992
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NS(=O)(=O)CCc1cccc2ccccc12)C(N)=O
Show InChI InChI=1S/C42H49N3O10S/c1-28(2)23-33(41(43)50)25-38(46)37(24-29-15-17-34(18-16-29)54-27-39(47)48)44-42(51)36(19-20-40(49)55-26-30-9-4-3-5-10-30)45-56(52,53)22-21-32-13-8-12-31-11-6-7-14-35(31)32/h3-18,28,33,36-37,45H,19-27H2,1-2H3,(H2,43,50)(H,44,51)(H,47,48)/t33-,36+,37+/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170991
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)COc1ccc2ccccc2c1)C(N)=O
Show InChI InChI=1S/C42H47N3O10/c1-27(2)20-32(41(43)51)23-37(46)36(21-28-12-15-33(16-13-28)54-26-39(48)49)45-42(52)35(18-19-40(50)55-24-29-8-4-3-5-9-29)44-38(47)25-53-34-17-14-30-10-6-7-11-31(30)22-34/h3-17,22,27,32,35-36H,18-21,23-26H2,1-2H3,(H2,43,51)(H,44,47)(H,45,52)(H,48,49)/t32-,35+,36+/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50379183
PNG
(CHEMBL1231350)
Show SMILES OC(=O)c1cc2cc(O)ccc2cc1O
Show InChI InChI=1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pseudotuberculosis YopH


Bioorg Med Chem 20: 1940-6 (2012)


Article DOI: 10.1016/j.bmc.2011.11.004
BindingDB Entry DOI: 10.7270/Q23J3DZQ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131094
PNG
(2-{4-[(S)-2-[(S)-4-Benzyloxycarbonyl-2-(9H-fluoren...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C45H48N4O12/c1-26(2)22-36(40(46)51)47-42(53)37(23-27-16-18-29(19-17-27)61-39(43(54)55)44(56)57)48-41(52)35(20-21-38(50)59-24-28-10-4-3-5-11-28)49-45(58)60-25-34-32-14-8-6-12-30(32)31-13-7-9-15-33(31)34/h3-19,26,34-37,39H,20-25H2,1-2H3,(H2,46,51)(H,47,53)(H,48,52)(H,49,58)(H,54,55)(H,56,57)/t35-,36-,37-/m0/s1
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n/an/a 8.20E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170981
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES COc1ccc(Cn2nnc(CC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCC(O)=O)cc3)C(=O)C[C@@H](CC(C)C)C(N)=O)n2)cc1
Show InChI InChI=1S/C41H49N7O10/c1-26(2)19-30(40(42)54)21-35(49)34(20-27-9-15-32(16-10-27)57-25-38(51)52)44-41(55)33(17-18-39(53)58-24-29-7-5-4-6-8-29)43-37(50)22-36-45-47-48(46-36)23-28-11-13-31(56-3)14-12-28/h4-16,26,30,33-34H,17-25H2,1-3H3,(H2,42,54)(H,43,50)(H,44,55)(H,51,52)/t30-,33+,34+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170987
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCCc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H50N4O9/c1-27(2)21-31(41(43)52)23-37(47)36(22-28-15-17-32(18-16-28)54-26-39(49)50)46-42(53)35(19-20-40(51)55-25-29-9-4-3-5-10-29)45-38(48)14-8-11-30-24-44-34-13-7-6-12-33(30)34/h3-7,9-10,12-13,15-18,24,27,31,35-36,44H,8,11,14,19-23,25-26H2,1-2H3,(H2,43,52)(H,45,48)(H,46,53)(H,49,50)/t31-,35+,36+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50170985
PNG
((S)-4-[(S)-4-(R)-Carbamoyl-1-(4-carboxymethoxy-ben...)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(N)=O
Show InChI InChI=1S/C37H45N5O11/c1-22(2)15-26(34(38)48)17-30(43)29(16-24-9-11-27(12-10-24)52-21-32(45)46)40-36(50)28(13-14-33(47)53-20-25-7-5-4-6-8-25)39-31(44)19-42-18-23(3)35(49)41-37(42)51/h4-12,18,22,26,28-29H,13-17,19-21H2,1-3H3,(H2,38,48)(H,39,44)(H,40,50)(H,45,46)(H,41,49,51)/t26-,28+,29+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells


Bioorg Med Chem Lett 15: 4037-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.027
BindingDB Entry DOI: 10.7270/Q2VQ327Q
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50131096
PNG
(5-{(S)-2-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H42N4O12/c1-20(2)15-29(34(39)47)40-36(49)30(17-21-11-13-31(53-19-33(45)46)26(16-21)37(50)51)41-35(48)28(12-14-32(43)44)42-38(52)54-18-27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-11,13,16,20,27-30H,12,14-15,17-19H2,1-2H3,(H2,39,47)(H,40,49)(H,41,48)(H,42,52)(H,43,44)(H,45,46)(H,50,51)/t28-,29-,30-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


Article DOI: 10.1016/s0960-894x(03)00481-5
BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
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