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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)' and Ligand = 'BDBM50487149'   
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
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM50487149
PNG
(PYRIDIN-3-YL-ETHYL-DIPHOSPHATE)
Show SMILES OP(O)(=O)OP(O)(=O)OCCc1cccnc1
Show InChI InChI=1S/C7H11NO7P2/c9-16(10,11)15-17(12,13)14-5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H,12,13)(H2,9,10,11)
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)


BindingDB Entry DOI: 10.7270/Q2474DQ5
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM50487149
PNG
(PYRIDIN-3-YL-ETHYL-DIPHOSPHATE)
Show SMILES OP(O)(=O)OP(O)(=O)OCCc1cccnc1
Show InChI InChI=1S/C7H11NO7P2/c9-16(10,11)15-17(12,13)14-5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H,12,13)(H2,9,10,11)
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 9.10E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)


BindingDB Entry DOI: 10.7270/Q2474DQ5
More data for this
Ligand-Target Pair