Reaction Details Report a problem with these data
Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549483
Substrate
n/a
Meas. Tech.
ChEMBL_2024885 (CHEMBL4678698)
IC50
140±n/a nM
Citation
 Hayashi, K; Kondo, N; Omori, N; Yoshimoto, R; Hato, M; Shigaki, S; Nagasawa, A; Ito, M; Okuno, T Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors. Bioorg Med Chem Lett 33:0 (2021) [PubMed]  Article 
Target
Name:
Long-chain-fatty-acid--CoA ligase 1
Synonyms:
6.2.1.15 | 6.2.1.24 | 6.2.1.3 | ACSL1_MOUSE | Acsl1 | Acsl2 | Arachidonate--CoA ligase | Facl2 | LACS 1 | Long-chain acyl-CoA synthetase 1 | Long-chain-fatty-acid--CoA ligase 1 | Phytanate--CoA ligase
Type:
PROTEIN
Mol. Mass.:
77954.63
Organism:
Mus musculus
Description:
ChEMBL_120094
Residue:
699
Sequence:
MEVHELFRYFRMPELIDIRQYVRTLPTNTLMGFGAFAALTTFWYATRPKALKPPCDLSMQSVEIAGTTDGIRRSAVLEDDKLLVYYYDDVRTMYDGFQRGIQVSNNGPCLGSRKPNQPYEWISYKEVAELAECIGSGLIQKGFKPCSEQFIGLFSQNRPEWVIVEQGCFSYSMVVVPLYDTLGADAITYIVNKAELSVIFADKPEKAKLLLEGVENKLTPCLKIIVIMDSYGSDLVERGKKCGVEIISLKALEDLGRVNRVKPKPPEPEDLAIICFTSGTTGNPKGAMITHQNIINDCSGFIKATESAFIASTDDVLISFLPLAHMFETVVECVMLCHGAKIGFFQGDIRLLMDDLKVLQPTIFPVVPRLLNRMFDRIFGQANTSLKRWLLDFASKRKEAELRSGIVRNNSLWDKLIFHKIQSSLGGKVRLMITGAAPVSATVLTFLRTALGCQFYEGYGQTECTAGCCLSLPGDWTAGHVGAPMPCNYVKLVDVEEMNYLASKGEGEVCVKGANVFKGYLKDPARTAEALDKDGWLHTGDIGKWLPNGTLKIIDRKKHIFKLAQGEYIAPEKIENIYLRSEAVAQVFVHGESLQAFLIAVVVPDVESLPSWAQKRGLQGSFEELCRNKDINKAILDDLLKLGKEAGLKPFEQVKGIAVHPELFSIDNGLLTPTLKAKRPELRNYFRSQIDELYATIKI
  
Inhibitor
Name:
BDBM50549483
Synonyms:
CHEMBL4781788
Type:
Small organic molecule
Emp. Form.:
C22H23NO4
Mol. Mass.:
365.4223
SMILES:
Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@H](CC4)C(O)=O)ccc3o2)c1 |r,wU:13.12,16.19,(50.77,-5.88,;52.31,-5.88,;53.09,-4.54,;54.63,-4.55,;55.39,-5.88,;54.61,-7.21,;55.38,-8.54,;56.92,-8.55,;57.82,-9.8,;59.29,-9.33,;60.62,-10.1,;61.96,-9.33,;63.3,-10.1,;64.63,-9.32,;64.63,-7.79,;65.97,-7.03,;67.3,-7.8,;67.3,-9.34,;65.97,-10.1,;68.64,-7.03,;69.97,-7.8,;68.64,-5.49,;61.96,-7.77,;60.62,-7.01,;59.29,-7.79,;57.83,-7.31,;53.08,-7.21,)|
Structure:
Search PDB for entries with ligand similarity: