Reaction Details Report a problem with these data
Target
4-hydroxy-3-methylbut-2-enyl diphosphate reductase
Ligand
BDBM228818
Substrate
n/a
Meas. Tech.
In Silico Screening
Ki
3e+3±n/a nM
Citation
 O'Dowd, B; Williams, S; Wang, H; No, JH; Rao, G; Wang, W; McCammon, JA; Cramer, SP; Oldfield, 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_ECOLI | ispH | lytB | yaaE
Type:
Enzyme
Mol. Mass.:
34766.09
Organism:
Escherichia coli (Enterobacteria)
Description:
P62623
Residue:
316
Sequence:
MQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYVVDSLRERGAIFIEQISEVPDGAILIFSAHGVSQAVRNEAKSRDLTVFDATCPLVTKVHMEVARASRRGEESILIGHAGHPEVEGTMGQYSNPEGGMYLVESPDDVWKLTVKNEEKLSFMTQTTLSVDDTSDVIDALRKRFPKIVGPRKDDICYATTNRQEAVRALAEQAEVVLVVGSKNSSNSNRLAELAQRMGKRAFLIDDAKDIQEEWVKEVKCVGVTAGASAPDILVQNVVARLQQLGGGEAIPLEGREENIVFEVPKELRVDIREVD
  
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:
Search PDB for entries with ligand similarity: