Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'blain' and Initial = 'jm'   

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 (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))	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 (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 (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))	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))	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