Reaction Details Report a problem with these data
Target
Long-chain-fatty-acid--AMP ligase FadD28
Ligand
BDBM50565096
Substrate
n/a
Meas. Tech.
ChEMBL_2090005 (CHEMBL4771268)
Ki
1700±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:
Long-chain-fatty-acid--AMP ligase FadD28
Synonyms:
6.2.1.49 | Acyl-AMP synthetase | FAA28_MYCTU | FAAL28 | Long-chain fatty acid adenylyltransferase FadD28 | Long-chain-fatty-acid--AMP ligase FadD28 | acoas | acoas | fadD28
Type:
PROTEIN
Mol. Mass.:
62629.92
Organism:
Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Description:
ChEMBL_101545
Residue:
580
Sequence:
MSVRSLPAALRACARLQPHDPAFTFMDYEQDWDGVAITLTWSQLYRRTLNVAQELSRCGSTGDRVVISAPQGLEYVVAFLGALQAGRIAVPLSVPQGGVTDERSDSVLSDSSPVAILTTSSAVDDVVQHVARRPGESPPSIIEVDLLDLDAPNGYTFKEDEYPSTAYLQYTSGSTRTPAGVVMSHQNVRVNFEQLMSGYFADTDGIPPPNSALVSWLPFYHDMGLVIGICAPILGGYPAVLTSPVSFLQRPARWMHLMASDFHAFSAAPNFAFELAARRTTDDDMAGRDLGNILTILSGSERVQAATIKRFADRFARFNLQERVIRPSYGLAEATVYVATSKPGQPPETVDFDTESLSAGHAKPCAGGGATSLISYMLPRSPIVRIVDSDTCIECPDGTVGEIWVHGDNVANGYWQKPDESERTFGGKIVTPSPGTPEGPWLRTGDSGFVTDGKMFIIGRIKDLLIVYGRNHSPDDIEATIQEITRGRCAAISVPGDRSTEKLVAIIELKKRGDSDQDAMARLGAIKREVTSALSSSHGLSVADLVLVAPGSIPITTSGKVRRGACVEQYRQDQFARLDA
  
Inhibitor
Name:
BDBM50565096
Synonyms:
CHEMBL4783091
Type:
Small organic molecule
Emp. Form.:
C28H40N6O9S
Mol. Mass.:
636.717
SMILES:
COc1cccc(OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1 |r|
Structure:
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