Reaction Details Report a problem with these data
Target
Pantothenate synthetase
Ligand
BDBM50448422
Substrate
n/a
Meas. Tech.
ChEMBL_1293067 (CHEMBL3123111)
IC50
>25000±n/a nM
Citation
 Samala, G; Devi, PB; Nallangi, R; Sridevi, JP; Saxena, S; Yogeeswari, P; Sriram, D Development of novel tetrahydrothieno[2,3-c]pyridine-3-carboxamide based Mycobacterium tuberculosis pantothenate synthetase inhibitors: molecular hybridization from known antimycobacterial leads. Bioorg Med Chem 22:1938-47 (2014) [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:
BDBM50448422
Synonyms:
CHEMBL3121946
Type:
Small organic molecule
Emp. Form.:
C21H18N4O7S3
Mol. Mass.:
534.585
SMILES:
CC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)sc(NC(=O)c1ccc(s1)[N+]([O-])=O)c2C(N)=O
Structure:
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