Reaction Details Report a problem with these data
Target
Salicyl-AMP ligase / salicyl-S-ArCP synthetase
Ligand
BDBM50413189
Substrate
n/a
Meas. Tech.
ChEMBL_493446 (CHEMBL942239)
Ki
143000±n/a nM
Citation
 Labello, NP; Bennett, EM; Ferguson, DM; Aldrich, CC Quantitative three dimensional structure linear interaction energy model of 5'-O-[N-(salicyl)sulfamoyl]adenosine and the aryl acid adenylating enzyme MbtA. J Med Chem 51:7154-60 (2009) [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:
BDBM50413189
Synonyms:
CHEMBL457531 | Salicyl-AVSN (7)
Type:
Small organic molecule
Emp. Form.:
C18H20N6O6S
Mol. Mass.:
448.453
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)\C=C\c2ccccc2O)[C@@H](O)[C@H]1O |r|
Structure:
Search PDB for entries with ligand similarity: