Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with Target = '2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50488587 (CHEMBL2289486) Show SMILES CCOC(=O)C1=C(C)N=c2s\c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1ccc(OC)cc1 |c:5,t:8| Show InChI InChI=1S/C24H20Br2N2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(32-3)8-6-14)22(30)18(34-24)11-13-9-16(25)21(29)17(26)10-13/h5-11,20,29H,4H2,1-3H3/b18-11-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
BASF-SE Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana IspF expressed in Escherichia coli XL1-Blue after 30 min by spectrophotometric analysis				Pest Manag Sci 69: 559-63 (2013) Article DOI: 10.1002/ps.3479 BindingDB Entry DOI: 10.7270/Q2DZ0C67
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Salmonella typhimurium (strain LT2 / SGSC1412 / AT...)	BDBM50502707 (CHEMBL4458954) Show SMILES OC(=O)c1cnc(Nc2ccc(cc2)-c2ccncc2)nc1O Show InChI InChI=1S/C16H12N4O3/c21-14-13(15(22)23)9-18-16(20-14)19-12-3-1-10(2-4-12)11-5-7-17-8-6-11/h1-9H,(H,22,23)(H2,18,19,20,21)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Inhibition of Salmonella typhimurium IspF by malachite green dye based assay				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126660 BindingDB Entry DOI: 10.7270/Q20C501R
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Salmonella typhimurium (strain LT2 / SGSC1412 / AT...)	BDBM50502708 (CHEMBL3222163) Show SMILES CCOC(=O)C1=C(C)N=c2s\c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1cccs1 |c:5,t:8| Show InChI InChI=1S/C21H16Br2N2O4S2/c1-3-29-20(28)16-10(2)24-21-25(17(16)14-5-4-6-30-14)19(27)15(31-21)9-11-7-12(22)18(26)13(23)8-11/h4-9,17,26H,3H2,1-2H3/b15-9-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Inhibition of Salmonella typhimurium IspF by malachite green dye based assay				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126660 BindingDB Entry DOI: 10.7270/Q20C501R
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM50496771 (CHEMBL3220831) Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C10H17N3O10P2/c11-6-1-2-13(10(16)12-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.43E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli IspF-MEP complex by HPLC based cAMP formation assay				Medchemcomm 4: 130-134 (2013) Article DOI: 10.1039/c2md20175e BindingDB Entry DOI: 10.7270/Q2WQ06R8
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM50194153 (5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...) Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1 Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.68E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli IspF by HPLC based cAMP formation assay				Medchemcomm 4: 130-134 (2013) Article DOI: 10.1039/c2md20175e BindingDB Entry DOI: 10.7270/Q2WQ06R8
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM50496771 (CHEMBL3220831) Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C10H17N3O10P2/c11-6-1-2-13(10(16)12-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.97E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli IspF by HPLC based cAMP formation assay				Medchemcomm 4: 130-134 (2013) Article DOI: 10.1039/c2md20175e BindingDB Entry DOI: 10.7270/Q2WQ06R8
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31914 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	2.02E+6	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31915 (CDV | Cidofovir | HPMPC | US10071110, Compound Cid...) Show SMILES Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.00E+7	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31916 (Tryptophanhydroxamate, 13) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.92E+3	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50443770 (CHEMBL3094104) Show SMILES Nc1ccn([C@@H]2O[C@H](CNC(=O)c3cn4ccsc4n3)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C15H16N6O5S/c16-9-1-2-21(14(25)19-9)13-11(23)10(22)8(26-13)5-17-12(24)7-6-20-3-4-27-15(20)18-7/h1-4,6,8,10-11,13,22-23H,5H2,(H,17,24)(H2,16,19,25)/t8-,10-,11-,13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.00E+4	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50443771 (CHEMBL3094103) Show SMILES Nc1ccn([C@@H]2O[C@H](CNC(=O)Cc3cn4ccsc4n3)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C16H18N6O5S/c17-10-1-2-22(15(26)20-10)14-13(25)12(24)9(27-14)6-18-11(23)5-8-7-21-3-4-28-16(21)19-8/h1-4,7,9,12-14,24-25H,5-6H2,(H,18,23)(H2,17,20,26)/t9-,12-,13-,14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.48E+5	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50443772 (CHEMBL1230597) Show SMILES Nc1ccn([C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50194153 (5'-CDP | CDP | CHEMBL425252 | Cytidine | Cytidine ...) Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1 Show InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50443773 (CHEMBL1230528) Show SMILES OCc1cn2ccsc2n1 Show InChI InChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.35E+5	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50443774 (CHEMBL3094106) Show SMILES Nc1ccn([C@@H]2O[C@H](CNC(=O)c3ccnc4nc[nH]c34)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C16H17N7O5/c17-9-2-4-23(16(27)22-9)15-12(25)11(24)8(28-15)5-19-14(26)7-1-3-18-13-10(7)20-6-21-13/h1-4,6,8,11-12,15,24-25H,5H2,(H,19,26)(H2,17,22,27)(H,18,20,21)/t8-,11-,12-,15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	9.00E+4	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50443775 (CHEMBL3094105) Show SMILES Nc1ccn([C@@H]2O[C@H](CNC(=O)c3cscn3)[C@@H](O)[C@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C13H15N5O5S/c14-8-1-2-18(13(22)17-8)12-10(20)9(19)7(23-12)3-15-11(21)6-4-24-5-16-6/h1-2,4-5,7,9-10,12,19-20H,3H2,(H,15,21)(H2,14,17,22)/t7-,9-,10-,12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a
Northern Illinois University Curated by ChEMBL					Assay Description Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method				Bioorg Med Chem Lett 23: 6860-3 (2013) Article DOI: 10.1016/j.bmcl.2013.09.101 BindingDB Entry DOI: 10.7270/Q2NC62NX
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM31916 (Tryptophanhydroxamate, 13) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	3.60E+4	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50566954 (CHEMBL4874588) Show SMILES N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	6.40E+4	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM21974 ((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid | CHE...) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM50043799 ((2R)-2-amino-3-(1H-indol-3-yl)propanoic acid | (R)...) Show SMILES N[C@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM31916 (Tryptophanhydroxamate, 13) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	8.48E+5	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Burkholderia pseudomallei IspF at pH 6 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Burkholderia pseudomallei (strain K96243))	BDBM31916 (Tryptophanhydroxamate, 13) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Burkholderia pseudomallei IspF at pH 8 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31913 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.89E+7	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31912 (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 MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31911 (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 B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31910 (Cyclic CMP, 7) Show SMILES Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1 |r| 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 MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	9.00E+5	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31916 (Tryptophanhydroxamate, 13) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Escherichia coli IspF at pH 7.4 measured by isothermal titration calorimetry method				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128273 BindingDB Entry DOI: 10.7270/Q2VT1WTJ
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31907 (5-oxopentanoic acid, 4) Show SMILES OC(=O)CCCC(=O)NC1=CC2OCOC2C=C1 |c:17,t:9| 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 MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Escherichia coli (strain K12))	BDBM31909 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.05E+7	n/a	n/a	n/a	7.0	10
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) Article DOI: 10.1021/jm801475n BindingDB Entry DOI: 10.7270/Q23B5XGB
					More data for this Ligand-Target Pair				3D Structure (docked)