Target
4-hydroxy-3-methylbut-2-enyl diphosphate reductase
Ligand
BDBM228818
Substrate
n/a
Meas. Tech.
In Silico Screening
Ki
700±0.0 nM
Citation
 O'Dowd, BWilliams, SWang, HNo, JHRao, GWang, WMcCammon, JACramer, SPOldfield, E Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non-diphosphate Inhibitors. Chembiochem 18:914-920 (2017) [PubMed]  Article 
Target
Name:
4-hydroxy-3-methylbut-2-enyl diphosphate reductase
Synonyms:
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH) | ISPH_AQUAE | ispH | lytB
Type:
Enzyme
Mol. Mass.:
32103.05
Organism:
Aquifex aeolicus
Description:
O67625
Residue:
289
Sequence:
MVDIIIAEHAGFCFGVKRAVKLAEESLKESQGKVYTLGPIIHNPQEVNRLKNLGVFPSQGEEFKEGDTVIIRSHGIPPEKEEALRKKGLKVIDATCPYVKAVHEAVCQLTREGYFVVLVGEKNHPEVIGTLGYLRACNGKGIVVETLEDIGEALKHERVGIVAQTTQNEEFFKEVVGEIALWVKEVKVINTICNATSLRQESVKKLAPEVDVMIIIGGKNSGNTRRLYYISKELNPNTYHIETAEELQPEWFRGVKRVGISAGASTPDWIIEQVKSRIQEICEGQLVSS
  
Inhibitor
Name:
BDBM228818
Synonyms:
8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | IspH inhibitor, 9
Type:
Small organic molecule
Emp. Form.:
C22H23N5O3
Mol. Mass.:
405.4497
SMILES:
Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Structure:
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