Reaction Details Report a problem with these data
Target
Pantothenate synthetase
Ligand
BDBM50448430
Substrate
n/a
Meas. Tech.
ChEMBL_1293067 (CHEMBL3123111)
IC50
14500±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:
BDBM50448430
Synonyms:
CHEMBL3121938
Type:
Small organic molecule
Emp. Form.:
C21H19N5O6S2
Mol. Mass.:
501.535
SMILES:
COc1ccc(NC(=O)N2CCc3c(C2)sc(NC(=O)c2ccc(s2)[N+]([O-])=O)c3C(N)=O)cc1
Structure:
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