Reaction Details  Report a problem with these data
Target
Pantothenate synthetase
Ligand
BDBM50180855
Substrate
n/a
Meas. Tech.
ChEMBL_1584956 (CHEMBL3819980)
IC50
250±n/a nM
Citation
 Radoux, CJ; Olsson, TS; Pitt, WR; Groom, CR; Blundell, TL Identifying Interactions that Determine Fragment Binding at Protein Hotspots. J Med Chem 59:4314-25 (2016) [PubMed]  Article
Target
Name:
Pantothenate synthetase
Synonyms:
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group | PANC_MYCTU | Pantothenate synthetase | panC
Type:
n/a
Mol. Mass.:
32675.10
Organism:
Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Description:
ChEMBL_102878
Residue:
309
Sequence:
MTIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGEDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGTDRPDGYRAILESHWRN
  
Inhibitor
Name:
BDBM50180855
Synonyms:
CHEMBL3818314
Type:
Small organic molecule
Emp. Form.:
C20H17F3N2O6S
Mol. Mass.:
470.419
SMILES:
COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
Structure:
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