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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 235.3
BDBM34352
Wt: 234.3
BDBM38604
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Wt: 219.3
BDBM38775
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Wt: 233.3
BDBM38654
Wt: 219.3
BDBM38609
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Wt: 185.2
BDBM38611
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Wt: 194.2
BDBM38613
Wt: 228.2
BDBM38662
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Wt: 227.7
BDBM38664
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Wt: 233.2
BDBM38666
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Wt: 233.3
BDBM38714
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Wt: 207.3
BDBM38634
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Wt: 174.1
BDBM38550
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Wt: 173.2
BDBM38554
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Wt: 186.2
BDBM50244216
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Displayed 1 to 15 (of 317 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 64 hits in this display   
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
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 1.84E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 3.29E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 4.26E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair
putative hexokinase HKDC1


(Homo sapiens)
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 4.32E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2W094D4
More data for this
Ligand-Target Pair
eukaryotic translation initiation factor 4 gamma, 1 isoform 4


(Homo sapiens)
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 6.20E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation NIH Molecular Libraries Screening Centers Network [MLSC...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RN3686
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM34352
PNG
(2-(morpholin-4-ylthio)-1H-benzimidazole | 4-(1H-be...)
Show SMILES C1CN(CCO1)Sc1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H13N3OS/c1-2-4-10-9(3-1)12-11(13-10)16-14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
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n/an/a 1.17E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM34352
PNG
(2-(morpholin-4-ylthio)-1H-benzimidazole | 4-(1H-be...)
Show SMILES C1CN(CCO1)Sc1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H13N3OS/c1-2-4-10-9(3-1)12-11(13-10)16-14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
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n/an/a 1.25E+4n/an/an/an/a8.023



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
A fluorescence resonance energy transfer assay is developed in 96-well and 384-well microplate formats with robotic manipulation to enable high-throu...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H70D5W
More data for this
Ligand-Target Pair
DNA dC->dU-editing enzyme APOBEC-3G


(Homo sapiens)
BDBM38613
PNG
(6-(methoxymethyl)-4-methyl-2-sulfanylidene-1H-pyri...)
Show SMILES COCc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C9H10N2OS/c1-6-3-7(5-12-2)11-9(13)8(6)4-10/h3H,5H2,1-2H3,(H,11,13)
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n/an/a 1.41E+4n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2HQ3XD6
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM34352
PNG
(2-(morpholin-4-ylthio)-1H-benzimidazole | 4-(1H-be...)
Show SMILES C1CN(CCO1)Sc1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H13N3OS/c1-2-4-10-9(3-1)12-11(13-10)16-14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
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n/an/a 1.67E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 2.51E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of BuchE (unknown origin)


Bioorg Med Chem Lett 18: 3790-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.039
BindingDB Entry DOI: 10.7270/Q2154GTQ
More data for this
Ligand-Target Pair
eukaryotic translation initiation factor 4 gamma, 1 isoform 4


(Homo sapiens)
BDBM34352
PNG
(2-(morpholin-4-ylthio)-1H-benzimidazole | 4-(1H-be...)
Show SMILES C1CN(CCO1)Sc1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H13N3OS/c1-2-4-10-9(3-1)12-11(13-10)16-14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
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n/an/a 2.75E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation NIH Molecular Libraries Screening Centers Network [MLSC...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RN3686
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38613
PNG
(6-(methoxymethyl)-4-methyl-2-sulfanylidene-1H-pyri...)
Show SMILES COCc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C9H10N2OS/c1-6-3-7(5-12-2)11-9(13)8(6)4-10/h3H,5H2,1-2H3,(H,11,13)
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n/an/a 3.24E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM38550
PNG
(3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE | 5-methyl-2-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1ccccc1
Show InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
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n/an/a 3.50E+4n/an/an/an/an/a37



Y. B. Chavan College of Pharmacy



Assay Description
The COX-1/COX-2 inhibition assay was done using an enzyme immunoassay (EIA) kit. The reaction buffer (960 uL), containing 0.1 M Tris-HCl (pH 8.0), 5...


Chem Biol Drug Des 84: 409-19 (2014)


Article DOI: 10.1111/cbdd.12324
BindingDB Entry DOI: 10.7270/Q24M937V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38609
PNG
(2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione ...)
Show SMILES CC(C)c1nn(-c2ccccc2)c(=S)[nH]1
Show InChI InChI=1S/C11H13N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13,15)
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n/an/a 4.23E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38613
PNG
(6-(methoxymethyl)-4-methyl-2-sulfanylidene-1H-pyri...)
Show SMILES COCc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C9H10N2OS/c1-6-3-7(5-12-2)11-9(13)8(6)4-10/h3H,5H2,1-2H3,(H,11,13)
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n/an/a 4.35E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
MPI protein


(Homo sapiens)
BDBM34352
PNG
(2-(morpholin-4-ylthio)-1H-benzimidazole | 4-(1H-be...)
Show SMILES C1CN(CCO1)Sc1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H13N3OS/c1-2-4-10-9(3-1)12-11(13-10)16-14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
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n/an/a>5.00E+4n/an/an/an/a7.423



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM38550
PNG
(3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE | 5-methyl-2-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1ccccc1
Show InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
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n/an/a>5.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2F769ZM
More data for this
Ligand-Target Pair
putative hexokinase HKDC1


(Homo sapiens)
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 8.25E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)


Bioorg Med Chem Lett 18: 3790-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.039
BindingDB Entry DOI: 10.7270/Q2154GTQ
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38609
PNG
(2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione ...)
Show SMILES CC(C)c1nn(-c2ccccc2)c(=S)[nH]1
Show InChI InChI=1S/C11H13N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13,15)
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n/an/a 8.36E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
probable DNA dC->dU-editing enzyme APOBEC-3A


(Homo sapiens)
BDBM38613
PNG
(6-(methoxymethyl)-4-methyl-2-sulfanylidene-1H-pyri...)
Show SMILES COCc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C9H10N2OS/c1-6-3-7(5-12-2)11-9(13)8(6)4-10/h3H,5H2,1-2H3,(H,11,13)
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n/an/a>1.00E+5n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2CZ35ND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM38550
PNG
(3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE | 5-methyl-2-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1ccccc1
Show InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
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n/an/a>1.00E+5n/an/an/an/an/a37



Y. B. Chavan College of Pharmacy



Assay Description
The COX-1/COX-2 inhibition assay was done using an enzyme immunoassay (EIA) kit. The reaction buffer (960 uL), containing 0.1 M Tris-HCl (pH 8.0), 5...


Chem Biol Drug Des 84: 409-19 (2014)


Article DOI: 10.1111/cbdd.12324
BindingDB Entry DOI: 10.7270/Q24M937V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38654
PNG
(4-[(E)-3-(2-methoxyphenyl)allyl]morpholine | 4-[(E...)
Show SMILES COc1ccccc1\C=C\CN1CCOCC1
Show InChI InChI=1S/C14H19NO2/c1-16-14-7-3-2-5-13(14)6-4-8-15-9-11-17-12-10-15/h2-7H,8-12H2,1H3/b6-4+
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38634
PNG
((2,4-dimethylbenzyl)(2-methoxy-1-methylethyl)amine...)
Show SMILES COCC(C)NCc1ccc(C)cc1C
Show InChI InChI=1S/C13H21NO/c1-10-5-6-13(11(2)7-10)8-14-12(3)9-15-4/h5-7,12,14H,8-9H2,1-4H3
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n/an/a 1.97E+5n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38714
PNG
((2,5-dimethylphenyl)-(2-methoxycyclohexyl)amine | ...)
Show SMILES COC1CCCCC1Nc1cc(C)ccc1C
Show InChI InChI=1S/C15H23NO/c1-11-8-9-12(2)14(10-11)16-13-6-4-5-7-15(13)17-3/h8-10,13,15-16H,4-7H2,1-3H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38662
PNG
(1-hydroxy-2-phenyl-1,5,6,7-tetrahydro-4H-benzimida...)
Show SMILES On1c2CCCC(=O)c2nc1-c1ccccc1
Show InChI InChI=1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38664
PNG
(2-[(3-chlorobenzyl)(propyl)amino]ethanol | 2-[(3-c...)
Show SMILES CCCN(CCO)Cc1cccc(Cl)c1
Show InChI InChI=1S/C12H18ClNO/c1-2-6-14(7-8-15)10-11-4-3-5-12(13)9-11/h3-5,9,15H,2,6-8,10H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38775
PNG
(1-[3-(2-methylphenoxy)propyl]pyrrolidine | MLS0001...)
Show SMILES Cc1ccccc1OCCCN1CCCC1
Show InChI InChI=1S/C14H21NO/c1-13-7-2-3-8-14(13)16-12-6-11-15-9-4-5-10-15/h2-3,7-8H,4-6,9-12H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38714
PNG
((2,5-dimethylphenyl)-(2-methoxycyclohexyl)amine | ...)
Show SMILES COC1CCCCC1Nc1cc(C)ccc1C
Show InChI InChI=1S/C15H23NO/c1-11-8-9-12(2)14(10-11)16-13-6-4-5-7-15(13)17-3/h8-10,13,15-16H,4-7H2,1-3H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38775
PNG
(1-[3-(2-methylphenoxy)propyl]pyrrolidine | MLS0001...)
Show SMILES Cc1ccccc1OCCCN1CCCC1
Show InChI InChI=1S/C14H21NO/c1-13-7-2-3-8-14(13)16-12-6-11-15-9-4-5-10-15/h2-3,7-8H,4-6,9-12H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38654
PNG
(4-[(E)-3-(2-methoxyphenyl)allyl]morpholine | 4-[(E...)
Show SMILES COc1ccccc1\C=C\CN1CCOCC1
Show InChI InChI=1S/C14H19NO2/c1-16-14-7-3-2-5-13(14)6-4-8-15-9-11-17-12-10-15/h2-7H,8-12H2,1H3/b6-4+
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38666
PNG
(5-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxa...)
Show SMILES Cc1cc(NC(=O)c2cc(on2)C2CC2)no1
Show InChI InChI=1S/C11H11N3O3/c1-6-4-10(14-16-6)12-11(15)8-5-9(17-13-8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,14,15)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38550
PNG
(3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE | 5-methyl-2-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1ccccc1
Show InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38554
PNG
(3-morpholin-4-yl-N'-oxidanyl-propanimidamide | MLS...)
Show SMILES ONC(=N)CCN1CCOCC1
Show InChI InChI=1S/C7H15N3O2/c8-7(9-11)1-2-10-3-5-12-6-4-10/h11H,1-6H2,(H2,8,9)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38775
PNG
(1-[3-(2-methylphenoxy)propyl]pyrrolidine | MLS0001...)
Show SMILES Cc1ccccc1OCCCN1CCCC1
Show InChI InChI=1S/C14H21NO/c1-13-7-2-3-8-14(13)16-12-6-11-15-9-4-5-10-15/h2-3,7-8H,4-6,9-12H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38604
PNG
(MLS000094171 | N-[2-(2-methyl-1,3-thiazol-4-yl)eth...)
Show SMILES CCS(=O)(=O)NCCc1csc(C)n1
Show InChI InChI=1S/C8H14N2O2S2/c1-3-14(11,12)9-5-4-8-6-13-7(2)10-8/h6,9H,3-5H2,1-2H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38714
PNG
((2,5-dimethylphenyl)-(2-methoxycyclohexyl)amine | ...)
Show SMILES COC1CCCCC1Nc1cc(C)ccc1C
Show InChI InChI=1S/C15H23NO/c1-11-8-9-12(2)14(10-11)16-13-6-4-5-7-15(13)17-3/h8-10,13,15-16H,4-7H2,1-3H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38611
PNG
(4-ethyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thi...)
Show SMILES CCn1c(CC(C)C)n[nH]c1=S
Show InChI InChI=1S/C8H15N3S/c1-4-11-7(5-6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q23X852V
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38666
PNG
(5-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxa...)
Show SMILES Cc1cc(NC(=O)c2cc(on2)C2CC2)no1
Show InChI InChI=1S/C11H11N3O3/c1-6-4-10(14-16-6)12-11(15)8-5-9(17-13-8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,14,15)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38550
PNG
(3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE | 5-methyl-2-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1ccccc1
Show InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38554
PNG
(3-morpholin-4-yl-N'-oxidanyl-propanimidamide | MLS...)
Show SMILES ONC(=N)CCN1CCOCC1
Show InChI InChI=1S/C7H15N3O2/c8-7(9-11)1-2-10-3-5-12-6-4-10/h11H,1-6H2,(H2,8,9)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38664
PNG
(2-[(3-chlorobenzyl)(propyl)amino]ethanol | 2-[(3-c...)
Show SMILES CCCN(CCO)Cc1cccc(Cl)c1
Show InChI InChI=1S/C12H18ClNO/c1-2-6-14(7-8-15)10-11-4-3-5-12(13)9-11/h3-5,9,15H,2,6-8,10H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38662
PNG
(1-hydroxy-2-phenyl-1,5,6,7-tetrahydro-4H-benzimida...)
Show SMILES On1c2CCCC(=O)c2nc1-c1ccccc1
Show InChI InChI=1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2CF9NG2
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38666
PNG
(5-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxa...)
Show SMILES Cc1cc(NC(=O)c2cc(on2)C2CC2)no1
Show InChI InChI=1S/C11H11N3O3/c1-6-4-10(14-16-6)12-11(15)8-5-9(17-13-8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,14,15)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38664
PNG
(2-[(3-chlorobenzyl)(propyl)amino]ethanol | 2-[(3-c...)
Show SMILES CCCN(CCO)Cc1cccc(Cl)c1
Show InChI InChI=1S/C12H18ClNO/c1-2-6-14(7-8-15)10-11-4-3-5-12(13)9-11/h3-5,9,15H,2,6-8,10H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38662
PNG
(1-hydroxy-2-phenyl-1,5,6,7-tetrahydro-4H-benzimida...)
Show SMILES On1c2CCCC(=O)c2nc1-c1ccccc1
Show InChI InChI=1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38654
PNG
(4-[(E)-3-(2-methoxyphenyl)allyl]morpholine | 4-[(E...)
Show SMILES COc1ccccc1\C=C\CN1CCOCC1
Show InChI InChI=1S/C14H19NO2/c1-16-14-7-3-2-5-13(14)6-4-8-15-9-11-17-12-10-15/h2-7H,8-12H2,1H3/b6-4+
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38634
PNG
((2,4-dimethylbenzyl)(2-methoxy-1-methylethyl)amine...)
Show SMILES COCC(C)NCc1ccc(C)cc1C
Show InChI InChI=1S/C13H21NO/c1-10-5-6-13(11(2)7-10)8-14-12(3)9-15-4/h5-7,12,14H,8-9H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
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UniChem
n/an/a>1.00E+7n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38613
PNG
(6-(methoxymethyl)-4-methyl-2-sulfanylidene-1H-pyri...)
Show SMILES COCc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C9H10N2OS/c1-6-3-7(5-12-2)11-9(13)8(6)4-10/h3H,5H2,1-2H3,(H,11,13)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a>1.00E+7n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
mevalonate kinase


(Streptococcus pneumoniae D39)
BDBM38611
PNG
(4-ethyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thi...)
Show SMILES CCn1c(CC(C)C)n[nH]c1=S
Show InChI InChI=1S/C8H15N3S/c1-4-11-7(5-6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

n/an/a>1.00E+7n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
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