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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = '4-diphosphocytidyl-2-C-methyl-D-erythritol kinase'   
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
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Escherichia coli (strain K12))
BDBM50488597
PNG
(CHEMBL2289488)
Show SMILES OC(=O)C(F)(F)F.Nc1ccn([C@@H]2O[C@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1
PDB
MMDB

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n/an/a 1.70E+3n/an/an/an/an/an/a



BASF-SE

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli IspE by spectrophotometric analysis


Pest Manag Sci 69: 559-63 (2013)

More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Yersinia pestis)
BDBM50355117
PNG
(CHEMBL1835608)
Show SMILES C=c1[nH]oc(=O)c1=Cc1ccc(o1)-c1ccccc1
Show InChI InChI=1S/C15H11NO3/c1-10-13(15(17)19-16-10)9-12-7-8-14(18-12)11-5-3-2-4-6-11/h2-9,16H,1H2/b13-9-
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or stand...


Bioorg Med Chem 19: 5886-95 (2011)


Article DOI: 10.1016/j.bmc.2011.08.012
BindingDB Entry DOI: 10.7270/Q2W37WQJ
More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic/chromoplastic


(Solanum lycopersicum)
BDBM50488593
PNG
(CHEMBL2289487)
Show SMILES NC1=N\C(=N/NC(=O)c2cc(Cl)ccn2)c2ccc3ccccc3c12
Show InChI InChI=1S/C18H12ClN5O/c19-11-7-8-21-14(9-11)18(25)24-23-17-13-6-5-10-3-1-2-4-12(10)15(13)16(20)22-17/h1-9H,(H,24,25)(H2,20,22,23)
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n/an/a 7.20E+3n/an/an/an/an/an/a



BASF-SE

Curated by ChEMBL


Assay Description
Inhibition of Solanum lycopersicum (tomato) IspE


Pest Manag Sci 69: 559-63 (2013)

More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Yersinia pestis)
BDBM50355116
PNG
(CHEMBL493923 | US10278929, Compound 22)
Show SMILES Oc1ccccc1C1NC(=O)C(C#N)=C(SCc2ccccc2)S1
Show InChI InChI=1/C18H14N2O2S2/c19-10-14-16(22)20-17(13-8-4-5-9-15(13)21)24-18(14)23-11-12-6-2-1-3-7-12/h1-9,17,21H,11H2,(H,20,22)
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or stand...


Bioorg Med Chem 19: 5886-95 (2011)


Article DOI: 10.1016/j.bmc.2011.08.012
BindingDB Entry DOI: 10.7270/Q2W37WQJ
More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Yersinia pestis)
BDBM50283498
PNG
(4-[1-Furan-2-yl-meth-(Z)-ylidene]-3-phenyl-4H-isox...)
Show SMILES O=C1ON=C(\C1=C\c1ccco1)c1ccccc1
Show InChI InChI=1S/C14H9NO3/c16-14-12(9-11-7-4-8-17-11)13(15-18-14)10-5-2-1-3-6-10/h1-9H/b12-9-
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or stand...


Bioorg Med Chem 19: 5886-95 (2011)


Article DOI: 10.1016/j.bmc.2011.08.012
BindingDB Entry DOI: 10.7270/Q2W37WQJ
More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Yersinia pestis)
BDBM50355114
PNG
(CHEMBL1342017)
Show SMILES Cc1ccc(\C=C2/C(=O)ON=C2c2ccccc2)o1
Show InChI InChI=1S/C15H11NO3/c1-10-7-8-12(18-10)9-13-14(16-19-15(13)17)11-5-3-2-4-6-11/h2-9H,1H3/b13-9-
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or stand...


Bioorg Med Chem 19: 5886-95 (2011)


Article DOI: 10.1016/j.bmc.2011.08.012
BindingDB Entry DOI: 10.7270/Q2W37WQJ
More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Yersinia pestis)
BDBM50355115
PNG
(CHEMBL1835595)
Show SMILES Clc1ccc(cc1)-c1ccc(C=c2c(=C)[nH]oc2=O)o1
Show InChI InChI=1S/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8,17H,1H2/b13-8-
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or stand...


Bioorg Med Chem 19: 5886-95 (2011)


Article DOI: 10.1016/j.bmc.2011.08.012
BindingDB Entry DOI: 10.7270/Q2W37WQJ
More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase


(Yersinia pestis)
BDBM50355113
PNG
(CHEMBL1835581)
Show SMILES CC1NC(=O)C(C#N)=C(SCc2ccccc2)S1
Show InChI InChI=1/C13H12N2OS2/c1-9-15-12(16)11(7-14)13(18-9)17-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,15,16)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or stand...


Bioorg Med Chem 19: 5886-95 (2011)


Article DOI: 10.1016/j.bmc.2011.08.012
BindingDB Entry DOI: 10.7270/Q2W37WQJ
More data for this
Ligand-Target Pair
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic/chromoplastic


(Solanum lycopersicum)
BDBM50488596
PNG
(CHEMBL2289490)
Show SMILES NC1=N\C(=N/NC(=O)Cc2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C20H16N4O/c21-19-16-10-3-4-11-17(16)20(22-19)24-23-18(25)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,23,25)(H2,21,22,24)
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n/an/a 5.40E+4n/an/an/an/an/an/a



BASF-SE

Curated by ChEMBL


Assay Description
Inhibition of Solanum lycopersicum (tomato) IspE


Pest Manag Sci 69: 559-63 (2013)

More data for this
Ligand-Target Pair