Reaction Details Report a problem with these data
Target
Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase
Ligand
BDBM50565063
Substrate
n/a
Meas. Tech.
ChEMBL_2090004 (CHEMBL4771267)
Ki
2400±n/a nM
Citation
 Baran, M; Grimes, KD; Sibbald, PA; Fu, P; Boshoff, HIM; Wilson, DJ; Aldrich, CC Development of small-molecule inhibitors of fatty acyl-AMP and fatty acyl-CoA ligases in Mycobacterium tuberculosis. Eur J Med Chem 201:0 (2020) [PubMed]  Article 
Target
Name:
Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase
Synonyms:
6.2.1.2 | 6.2.1.3 | 6.2.1.42 | Acyl-CoA synthetase | FAC19_MYCTU | FACL | FACL19 | Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase | Steroid-CoA ligase | Steroid-coenzyme A ligase | fadD19
Type:
PROTEIN
Mol. Mass.:
59730.73
Organism:
Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Description:
ChEMBL_101100
Residue:
548
Sequence:
MAVALNIADLAEHAIDAVPDRVAVICGDEQLTYAQLEDKANRLAHHLIDQGVQKDDKVGLYCRNRIEIVIAMLGIVKAGAILVNVNFRYVEGELRYLFDNSDMVALVHERRYADRVANVLPDTPHVRTILVVEDGSDQDYRRYGGVEFYSAIAAGSPERDFGERSADAIYLLYTGGTTGFPKGVMWRHEDIYRVLFGGTDFATGEFVKDEYDLAKAAAANPPMIRYPIPPMIHGATQSATWMALFSGQTTVLAPEFNADEVWRTIHKHKVNLLFFTGDAMARPLVDALVKGNDYDLSSLFLLASTAALFSPSIKEKLLELLPNRVITDSIGSSETGFGGTSVVAAGQAHGGGPRVRIDHRTVVLDDDGNEVKPGSGMRGVIAKKGNIPVGYYKDEKKTAETFRTINGVRYAIPGDYAQVEEDGTVTMLGRGSVSINSGGEKVYPEEVEAALKGHPDVFDALVVGVPDPRYGQQVAAVVQARPGCRPSLAELDSFVRSEIAGYKVPRSLWFVDEVKRSPAGKPDYRWAKEQTEARPADDVHAGHVTSGG
  
Inhibitor
Name:
BDBM50565063
Synonyms:
CHEMBL4789026
Type:
Small organic molecule
Emp. Form.:
C28H48N6O7S
Mol. Mass.:
612.782
SMILES:
CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Structure:
Search PDB for entries with ligand similarity: