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PubChem AID 1261

Compile Data Set for Download or QSAR

Found 450 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
YopH


(Yersinia enterocolitica)
BDBM42237
PNG
(3'-(1-naphthalenyl)spiro[indene-2,2'-oxirane]-1,3-...)
Show SMILES O=C1c2ccccc2C(=O)C11OC1c1cccc2ccccc12
Show InChI InChI=1S/C20H12O3/c21-17-14-9-3-4-10-15(14)18(22)20(17)19(23-20)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,19H
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42237
PNG
(3'-(1-naphthalenyl)spiro[indene-2,2'-oxirane]-1,3-...)
Show SMILES O=C1c2ccccc2C(=O)C11OC1c1cccc2ccccc12
Show InChI InChI=1S/C20H12O3/c21-17-14-9-3-4-10-15(14)18(22)20(17)19(23-20)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,19H
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n/an/a 1.56E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42237
PNG
(3'-(1-naphthalenyl)spiro[indene-2,2'-oxirane]-1,3-...)
Show SMILES O=C1c2ccccc2C(=O)C11OC1c1cccc2ccccc12
Show InChI InChI=1S/C20H12O3/c21-17-14-9-3-4-10-15(14)18(22)20(17)19(23-20)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,19H
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n/an/a 1.61E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42226
PNG
(3-(1H-perimidin-2-yl)aniline | MLS000577702 | SMR0...)
Show SMILES Nc1cccc(c1)-c1nc2cccc3cccc([nH]1)c23
Show InChI InChI=1S/C17H13N3/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,18H2,(H,19,20)
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n/an/a 2.11E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42226
PNG
(3-(1H-perimidin-2-yl)aniline | MLS000577702 | SMR0...)
Show SMILES Nc1cccc(c1)-c1nc2cccc3cccc([nH]1)c23
Show InChI InChI=1S/C17H13N3/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,18H2,(H,19,20)
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n/an/a 2.59E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42226
PNG
(3-(1H-perimidin-2-yl)aniline | MLS000577702 | SMR0...)
Show SMILES Nc1cccc(c1)-c1nc2cccc3cccc([nH]1)c23
Show InChI InChI=1S/C17H13N3/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,18H2,(H,19,20)
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42257
PNG
(3,4,5-trihydroxybenzoic acid [(3R,4S,5S,6S)-3,4,5,...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27?,33-,34+,35+,41+/m1/s1
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n/an/a 3.13E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42257
PNG
(3,4,5-trihydroxybenzoic acid [(3R,4S,5S,6S)-3,4,5,...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27?,33-,34+,35+,41+/m1/s1
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n/an/a 3.73E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42257
PNG
(3,4,5-trihydroxybenzoic acid [(3R,4S,5S,6S)-3,4,5,...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27?,33-,34+,35+,41+/m1/s1
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n/an/a 4.12E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42199
PNG
((4-methoxyphenyl)-[5-[(4-methoxyphenyl)iminomethyl...)
Show SMILES COc1ccc(NC2=C(CCc3c2c(C)nn3-c2ccccn2)C=Nc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H27N5O2/c1-19-27-25(33(32-19)26-6-4-5-17-29-26)16-7-20(18-30-21-8-12-23(34-2)13-9-21)28(27)31-22-10-14-24(35-3)15-11-22/h4-6,8-15,17-18,31H,7,16H2,1-3H3
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n/an/a 4.13E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42251
PNG
((4E)-2-benzyl-4-(ethoxymethylene)isoquinoline-1,3-...)
Show SMILES CCO\C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C19H17NO3/c1-2-23-13-17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b17-13+
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n/an/a 4.13E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42201
PNG
(7-aminoheptyl-(6-methoxy-8-quinolyl)amine;succinic...)
Show SMILES COc1cc(NCCCCCCCN)c2ncccc2c1
Show InChI InChI=1S/C17H25N3O/c1-21-15-12-14-8-7-11-20-17(14)16(13-15)19-10-6-4-2-3-5-9-18/h7-8,11-13,19H,2-6,9-10,18H2,1H3
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n/an/a 4.17E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42251
PNG
((4E)-2-benzyl-4-(ethoxymethylene)isoquinoline-1,3-...)
Show SMILES CCO\C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C19H17NO3/c1-2-23-13-17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b17-13+
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n/an/a 4.36E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42228
PNG
(1,2,3-Trimethyl-2-phenyl-2,3-dihydro-1H-benzoimida...)
Show SMILES CN1c2ccccc2N(C)C1(C)c1ccccc1
Show InChI InChI=1S/C16H18N2/c1-16(13-9-5-4-6-10-13)17(2)14-11-7-8-12-15(14)18(16)3/h4-12H,1-3H3
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n/an/a 4.43E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42201
PNG
(7-aminoheptyl-(6-methoxy-8-quinolyl)amine;succinic...)
Show SMILES COc1cc(NCCCCCCCN)c2ncccc2c1
Show InChI InChI=1S/C17H25N3O/c1-21-15-12-14-8-7-11-20-17(14)16(13-15)19-10-6-4-2-3-5-9-18/h7-8,11-13,19H,2-6,9-10,18H2,1H3
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n/an/a 4.45E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42199
PNG
((4-methoxyphenyl)-[5-[(4-methoxyphenyl)iminomethyl...)
Show SMILES COc1ccc(NC2=C(CCc3c2c(C)nn3-c2ccccn2)C=Nc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H27N5O2/c1-19-27-25(33(32-19)26-6-4-5-17-29-26)16-7-20(18-30-21-8-12-23(34-2)13-9-21)28(27)31-22-10-14-24(35-3)15-11-22/h4-6,8-15,17-18,31H,7,16H2,1-3H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42251
PNG
((4E)-2-benzyl-4-(ethoxymethylene)isoquinoline-1,3-...)
Show SMILES CCO\C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C19H17NO3/c1-2-23-13-17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b17-13+
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42248
PNG
(9-(3,6-diketocyclohexa-1,4-dien-1-yl)-2-phenethyl-...)
Show SMILES O=C1CN(CCc2ccccc2)C(=O)C2=C(CCCN12)C1=CC(=O)C=CC1=O
Show InChI InChI=1S/C22H20N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2
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n/an/a 4.54E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42201
PNG
(7-aminoheptyl-(6-methoxy-8-quinolyl)amine;succinic...)
Show SMILES COc1cc(NCCCCCCCN)c2ncccc2c1
Show InChI InChI=1S/C17H25N3O/c1-21-15-12-14-8-7-11-20-17(14)16(13-15)19-10-6-4-2-3-5-9-18/h7-8,11-13,19H,2-6,9-10,18H2,1H3
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n/an/a 4.65E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM34775
PNG
(1-Ethyl-2,3-dimethyl-2-phenyl-2,3-dihydro-1H-benzo...)
Show SMILES CCN1c2ccccc2N(C)C1(C)c1ccccc1
Show InChI InChI=1S/C17H20N2/c1-4-19-16-13-9-8-12-15(16)18(3)17(19,2)14-10-6-5-7-11-14/h5-13H,4H2,1-3H3
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n/an/a 4.69E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42151
PNG
((5aR,9aS)-10-oxidanidyl-5-oxidanylidene-5a,6,7,8,9...)
Show SMILES [O-]N1[C@H]2CCCC[C@H]2[N+](=O)C2=C1C(=O)c1ccccc21
Show InChI InChI=1S/C15H14N2O3/c18-15-10-6-2-1-5-9(10)13-14(15)17(20)12-8-4-3-7-11(12)16(13)19/h1-2,5-6,11-12H,3-4,7-8H2/t11-,12+/m1/s1
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n/an/a 4.72E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42151
PNG
((5aR,9aS)-10-oxidanidyl-5-oxidanylidene-5a,6,7,8,9...)
Show SMILES [O-]N1[C@H]2CCCC[C@H]2[N+](=O)C2=C1C(=O)c1ccccc21
Show InChI InChI=1S/C15H14N2O3/c18-15-10-6-2-1-5-9(10)13-14(15)17(20)12-8-4-3-7-11(12)16(13)19/h1-2,5-6,11-12H,3-4,7-8H2/t11-,12+/m1/s1
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n/an/a 4.81E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C24TVC
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42227
PNG
(2-(2-Methoxy-phenylamino)-3-piperidin-1-yl-[1,4]na...)
Show SMILES COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C22H22N2O3/c1-27-18-12-6-5-11-17(18)23-19-20(24-13-7-2-8-14-24)22(26)16-10-4-3-9-15(16)21(19)25/h3-6,9-12,23H,2,7-8,13-14H2,1H3
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n/an/a 4.86E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42128
PNG
(4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid ...)
Show SMILES COc1ccccc1NC(=O)N1CCC(CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O3/c1-26-18-5-3-2-4-17(18)22-20(25)23-12-10-15(11-13-23)19(24)14-6-8-16(21)9-7-14/h2-9,15H,10-13H2,1H3,(H,22,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42131
PNG
(CEFACLOR | MLS000069617 | SMR000058250 | cid_51039)
Show SMILES N[C@@H](C(=O)N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1
Show InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42133
PNG
(2-(4-methoxyphenyl)benzotriazole | MLS000079058 | ...)
Show SMILES COc1ccc(cc1)-n1nc2ccccc2n1
Show InChI InChI=1S/C13H11N3O/c1-17-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)15-16/h2-9H,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM32042
PNG
((4E)-3-hydroxy-4-[(6-quinolinylamino)methylidene]-...)
Show SMILES Oc1ccc(C=Nc2ccc3ncccc3c2)c(O)c1
Show InChI InChI=1S/C16H12N2O2/c19-14-5-3-12(16(20)9-14)10-18-13-4-6-15-11(8-13)2-1-7-17-15/h1-10,19-20H
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42147
PNG
(4-[2-[4-(2-furoyl)piperazino]acetyl]-9-hydroxy-2,3...)
Show SMILES Oc1ccc2oc(=O)c3N(CCCc3c2c1)C(=O)CN1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C23H23N3O6/c27-15-5-6-18-17(13-15)16-3-1-7-26(21(16)23(30)32-18)20(28)14-24-8-10-25(11-9-24)22(29)19-4-2-12-31-19/h2,4-6,12-13,27H,1,3,7-11,14H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42148
PNG
((4Z)-2-methyl-5-oxo-4-[(2-pyridinylmethylamino)met...)
Show SMILES CCOC(=O)c1c(C)oc2c1c(C=NCc1ccccn1)c(O)c1ccccc21
Show InChI InChI=1S/C23H20N2O4/c1-3-28-23(27)19-14(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)13-24-12-15-8-6-7-11-25-15/h4-11,13,26H,3,12H2,1-2H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42205
PNG
(5-[(E)-2-(4-chloroanilino)ethenyl]-3-(methylthio)-...)
Show SMILES CSc1nsc(CC=Nc2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C13H10ClN3S2/c1-18-13-11(8-15)12(19-17-13)6-7-16-10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42207
PNG
((8S,8aR,11aS,11bS)-8-Acetyl-10-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)N1C(=O)[C@H]2[C@H](N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O)C(C)=O
Show InChI InChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-17-6-4-3-5-14(17)11-12-24(20)21)23(28)25(22(18)27)15-7-9-16(29-2)10-8-15/h3-12,18-21H,1-2H3/t18-,19+,20-,21-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42222
PNG
(2-(4-acetylanilino)-3-(4-morpholinyl)naphthalene-1...)
Show SMILES CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C22H20N2O4/c1-14(25)15-6-8-16(9-7-15)23-19-20(24-10-12-28-13-11-24)22(27)18-5-3-2-4-17(18)21(19)26/h2-9,23H,10-13H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42231
PNG
(MLS000584232 | N-[(2-hydroxy-2-isoamyl-5-methyl-he...)
Show SMILES COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1
Show InChI InChI=1S/C20H32N2O4/c1-15(2)11-13-20(25,14-12-16(3)4)18(23)21-22(19(24)26-5)17-9-7-6-8-10-17/h6-10,15-16,25H,11-14H2,1-5H3,(H,21,23)
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42236
PNG
(4-[(E)-3-Furan-2-yl-prop-2-en-(E)-ylideneamino]-5-...)
Show SMILES S=c1[nH]nc(-c2ccccc2)n1N=CC=Cc1ccco1
Show InChI InChI=1S/C15H12N4OS/c21-15-18-17-14(12-6-2-1-3-7-12)19(15)16-10-4-8-13-9-5-11-20-13/h1-11H,(H,18,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42238
PNG
((1S,2S,3S,10bR)-2-benzoyl-3-(4-fluorobenzoyl)spiro...)
Show SMILES Fc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2([C@@H]3N1C=Cc1ccccc31)C(=O)Nc1ccccc21
Show InChI InChI=1S/C33H23FN2O3/c34-23-16-14-22(15-17-23)30(38)28-27(29(37)21-9-2-1-3-10-21)33(25-12-6-7-13-26(25)35-32(33)39)31-24-11-5-4-8-20(24)18-19-36(28)31/h1-19,27-28,31H,(H,35,39)/t27-,28-,31+,33+/m0/s1
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42249
PNG
(6-amino-1-butyl-5-(3-methylbutylamino)pyrimidine-2...)
Show SMILES CCCCn1c(N)c(NCCC(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H24N4O2/c1-4-5-8-17-11(14)10(12(18)16-13(17)19)15-7-6-9(2)3/h9,15H,4-8,14H2,1-3H3,(H,16,18,19)
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2794330
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42141
PNG
(MLS000081363 | SMR000045038 | cid_664220)
Show SMILES Cc1ccc(N2C(=O)[C@@H]3[C@@H](C4N(C=Cc5ccccc45)[C@@H]3C(=O)c3ccco3)C2=O)c(C)c1
Show InChI InChI=1S/C27H22N2O4/c1-15-9-10-19(16(2)14-15)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-33-20)28-12-11-17-6-3-4-7-18(17)23(21)28/h3-14,21-24H,1-2H3/t21-,22+,23?,24-/m0/s1
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42142
PNG
(MLS000081362 | SMR000045431 | cid_664517)
Show SMILES Cc1ccc(cc1)N1C(=O)[C@@H]2[C@@H](C3N(C=Cc4ccccc34)[C@@H]2C(=O)c2ccco2)C1=O
Show InChI InChI=1S/C26H20N2O4/c1-15-8-10-17(11-9-15)28-25(30)20-21(26(28)31)23(24(29)19-7-4-14-32-19)27-13-12-16-5-2-3-6-18(16)22(20)27/h2-14,20-23H,1H3/t20-,21+,22?,23-/m0/s1
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42143
PNG
(MLS000081881 | N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tet...)
Show SMILES O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2CCCCCn12)c1cccs1
Show InChI InChI=1S/C22H23N5OS/c28-22(19-9-6-12-29-19)24-18(13-15-14-23-17-8-4-3-7-16(15)17)21-26-25-20-10-2-1-5-11-27(20)21/h3-4,6-9,12,14,18,23H,1-2,5,10-11,13H2,(H,24,28)
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42147
PNG
(4-[2-[4-(2-furoyl)piperazino]acetyl]-9-hydroxy-2,3...)
Show SMILES Oc1ccc2oc(=O)c3N(CCCc3c2c1)C(=O)CN1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C23H23N3O6/c27-15-5-6-18-17(13-15)16-3-1-7-26(21(16)23(30)32-18)20(28)14-24-8-10-25(11-9-24)22(29)19-4-2-12-31-19/h2,4-6,12-13,27H,1,3,7-11,14H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42152
PNG
(MLS000085524 | N-[4-(1-isoamylbenzimidazol-2-yl)fu...)
Show SMILES CCC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C
Show InChI InChI=1S/C17H21N5O2/c1-4-14(23)19-16-15(20-24-21-16)17-18-12-7-5-6-8-13(12)22(17)10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21,23)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42160
PNG
(5-methyl-3-phenyl-N-(2-pyridinylmethyl)-4-isoxazol...)
Show SMILES Cc1onc(c1C(=O)NCc1ccccn1)-c1ccccc1
Show InChI InChI=1S/C17H15N3O2/c1-12-15(16(20-22-12)13-7-3-2-4-8-13)17(21)19-11-14-9-5-6-10-18-14/h2-10H,11H2,1H3,(H,19,21)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42162
PNG
(2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-2-pheny...)
Show SMILES OC(=O)C(NC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C19H20N2O6S/c22-18(20-17(19(23)24)14-4-2-1-3-5-14)15-6-8-16(9-7-15)28(25,26)21-10-12-27-13-11-21/h1-9,17H,10-13H2,(H,20,22)(H,23,24)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42186
PNG
(2-(4-bromanyl-2-chloranyl-phenoxy)-N,N-di(propan-2...)
Show SMILES CC(C)N(C(C)C)C(=O)COc1ccc(Br)cc1Cl
Show InChI InChI=1S/C14H19BrClNO2/c1-9(2)17(10(3)4)14(18)8-19-13-6-5-11(15)7-12(13)16/h5-7,9-10H,8H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42189
PNG
(1-(3-Chloro-4-methyl-benzenesulfonyl)-piperidine-3...)
Show SMILES Cc1ccc(cc1Cl)S(=O)(=O)N1CCCC(C1)C(=O)NCc1ccco1
Show InChI InChI=1S/C18H21ClN2O4S/c1-13-6-7-16(10-17(13)19)26(23,24)21-8-2-4-14(12-21)18(22)20-11-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,20,22)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42192
PNG
((3-Morpholin-4-yl-propyl)-(5-phenyl-thieno[2,3-d]p...)
Show SMILES C(CNc1ncnc2scc(-c3ccccc3)c12)CN1CCOCC1
Show InChI InChI=1S/C19H22N4OS/c1-2-5-15(6-3-1)16-13-25-19-17(16)18(21-14-22-19)20-7-4-8-23-9-11-24-12-10-23/h1-3,5-6,13-14H,4,7-12H2,(H,20,21,22)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42194
PNG
(1-(2-Cyano-benzyl)-1H-indole-3-carbonitrile | 1-(2...)
Show SMILES N#Cc1cn(Cc2ccccc2C#N)c2ccccc12
Show InChI InChI=1S/C17H11N3/c18-9-13-5-1-2-6-14(13)11-20-12-15(10-19)16-7-3-4-8-17(16)20/h1-8,12H,11H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42205
PNG
(5-[(E)-2-(4-chloroanilino)ethenyl]-3-(methylthio)-...)
Show SMILES CSc1nsc(CC=Nc2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C13H10ClN3S2/c1-18-13-11(8-15)12(19-17-13)6-7-16-10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42210
PNG
((4-fluorobenzylidene)(phenyl)azane oxide | 1-(4-fl...)
Show SMILES [O-]\[N+](=C/c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C13H10FNO/c14-12-8-6-11(7-9-12)10-15(16)13-4-2-1-3-5-13/h1-10H/b15-10-
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
YopH


(Yersinia enterocolitica)
BDBM42212
PNG
(MLS000519202 | SMR000129621 | cid_9551277)
Show SMILES FC(F)(F)c1nnc(NC(=O)c2ccc(cc2)N2C(=O)C3C4CC(C=C4)C3C2=O)s1
Show InChI InChI=1S/C19H13F3N4O3S/c20-19(21,22)17-24-25-18(30-17)23-14(27)8-3-5-11(6-4-8)26-15(28)12-9-1-2-10(7-9)13(12)16(26)29/h1-6,9-10,12-13H,7H2,(H,23,25,27)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Yersinia pestis is the causal agent of the bubonic plague and, although modern antibiotics are extremely effective against the malady, the plague rem...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GT5KKS
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%