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Found 9 hits Enz. Inhib. hit(s) with Target = '2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)' AND taxid = 83333   
Target
(Institution)
LigandTarget
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
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31911
PNG
(2-[(2,6-diaminopyrimidin-4-yl)sulfanyl]acetamide, ...)
Show SMILES NC(=O)CSc1cc(N)nc(N)n1
Show InChI InChI=1S/C6H9N5OS/c7-3-1-5(11-6(9)10-3)13-2-4(8)12/h1H,2H2,(H2,8,12)(H4,7,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/an/an/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31909
PNG
(Cytidine 2,3-cyclic phosphate, 6)
Show SMILES Nc1ccn([C@H]2O[C@@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1
Show InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7+,8-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 2.05E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31912
PNG
(4-(5-amino-1,3,4-oxadiazol-2-yl)-1,2,5-oxadiazol-3...)
Show SMILES Nc1nnc(o1)-c1nonc1N
Show InChI InChI=1S/C4H4N6O2/c5-2-1(9-12-10-2)3-7-8-4(6)11-3/h(H2,5,10)(H2,6,8)
PDB
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GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/an/an/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31910
PNG
(Cyclic CMP, 7)
Show SMILES Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1
Show InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
PDB
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KEGG
MMDB
PC cid
PC sid
UniChem

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MMDB
Article
PubMed
n/an/an/a 9.00E+5n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31907
PNG
(5-oxopentanoic acid, 4)
Show SMILES OC(=O)CCCC(=O)NC1=CC2OCOC2C=C1
Show InChI InChI=1S/C12H15NO5/c14-11(2-1-3-12(15)16)13-8-4-5-9-10(6-8)18-7-17-9/h4-6,9-10H,1-3,7H2,(H,13,14)(H,15,16)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/an/an/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31916
PNG
(Tryptophanhydroxamate, 13)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
Show InChI InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1
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UniChem

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Article
PubMed
n/an/an/a 1.92E+3n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31913
PNG
(1-beta-D-arabinofuranosylcytosine 5-monophosphate ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
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PDB
Article
PubMed
n/an/an/a 1.89E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31914
PNG
(4-amino-1-[(2R,3R,4S,5R)-3, 4-dihydroxy-5-(hydroxy...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
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PDB
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MMDB
PDB
Article
PubMed
n/an/an/a 2.02E+6n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31915
PNG
(CDV | Cidofovir | HPMPC | Vistide)
Show SMILES Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1
Show InChI InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
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Article
PubMed
n/an/an/a 4.00E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)

More data for this
Ligand-Target Pair