Reaction Details Report a problem with these data
Target
2-dehydropantoate 2-reductase
Ligand
BDBM50192456
Substrate
n/a
Meas. Tech.
ChEMBL_382751 (CHEMBL854530)
Kd
66000±n/a nM
Citation
 Ciulli, A; Williams, G; Smith, AG; Blundell, TL; Abell, C Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods. J Med Chem 49:4992-5000 (2006) [PubMed]  Article 
Target
Name:
2-dehydropantoate 2-reductase
Synonyms:
Ketopantoate reductase | PANE_ECOLI | apbA | panE
Type:
PROTEIN
Mol. Mass.:
33866.35
Organism:
Escherichia coli (strain K12)
Description:
ChEMBL_382751
Residue:
303
Sequence:
MKITVLGCGALGQLWLTALCKQGHEVQGWLRVPQPYCSVNLVETDGSIFNESLTANDPDFLATSDLLLVTLKAWQVSDAVKSLASTLPVTTPILLIHNGMGTIEELQNIQQPLLMGTTTHAARRDGNVIIHVANGITHIGPARQQDGDYSYLADILQTVLPDVAWHNNIRAELWRKLAVNCVINPLTAIWNCPNGELRHHPQEIMQICEEVAAVIEREGHHTSAEDLRDYVMQVIDATAENISSMLQDIRALRHTEIDYINGFLLRRARAHGIAVPENTRLFEMVKRKESEYERIGTGLPRPW
  
Inhibitor
Name:
BDBM50192456
Synonyms:
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[(3R,4S)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
Type:
Small organic molecule
Emp. Form.:
C21H27N7O14P2
Mol. Mass.:
663.4262
SMILES:
NC(=O)C1=CN(C=CC1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |c:6,t:3|
Structure:
Search PDB for entries with ligand similarity: