Reaction Details Report a problem with these data
Target
Salicyl-AMP ligase / salicyl-S-ArCP synthetase
Ligand
BDBM50411449
Substrate
n/a
Meas. Tech.
ChEMBL_451657 (CHEMBL901868)
Ki
>100000±n/a nM
Citation
 Qiao, C; Gupte, A; Boshoff, HI; Wilson, DJ; Bennett, EM; Somu, RV; Barry, CE; Aldrich, CC 5'-O-[(N-acyl)sulfamoyl]adenosines as antitubercular agents that inhibit MbtA: an adenylation enzyme required for siderophore biosynthesis of the mycobactins. J Med Chem 50:6080-94 (2007) [PubMed]  Article 
Target
Name:
Salicyl-AMP ligase / salicyl-S-ArCP synthetase
Synonyms:
2,3-dihydroxybenzoate-AMP ligase | MBTA_MYCTU | mbtA
Type:
PROTEIN
Mol. Mass.:
59275.32
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_423930
Residue:
565
Sequence:
MPPKAADGRRPSPDGGLGGFVPFPADRAASYRAAGYWSGRTLDTVLSDAARRWPDRLAVADAGDRPGHGGLSYAELDQRADRAAAALHGLGITPGDRVLLQLPNGCQFAVALFALLRAGAIPVMCLPGHRAAELGHFAAVSAATGLVVADVASGFDYRPMARELVADHPTLRHVIVDGDPGPFVSWAQLCAQAGTGSPAPPADPGSPALLLVSGGTTGMPKLIPRTHDDYVFNATASAALCRLSADDVYLVVLAAGHNFPLACPGLLGAMTVGATAVFAPDPSPEAAFAAIERHGVTVTALVPALAKLWAQSCEWEPVTPKSLRLLQVGGSKLEPEDARRVRTALTPGLQQVFGMAEGLLNFTRIGDPPEVVEHTQGRPLCPADELRIVNADGEPVGPGEEGELLVRGPYTLNGYFAAERDNERCFDPDGFYRSGDLVRRRDDGNLVVTGRVKDVICRAGETIAASDLEEQLLSHPAIFSAAAVGLPDQYLGEKICAAVVFAGAPITLAELNGYLDRRGVAAHTRPDQLVAMPALPTTPIGKIDKRAIVRQLGIATGPVTTQRCH
  
Inhibitor
Name:
BDBM50411449
Synonyms:
CHEMBL238486
Type:
Small organic molecule
Emp. Form.:
C20H18N6O6
Mol. Mass.:
438.3935
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNC(=O)c2coc3ccccc3c2=O)[C@@H](O)[C@H]1O
Structure:
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