Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549467
Substrate
n/a
Meas. Tech.
ChEMBL_2024886 (CHEMBL4678699)
IC50
47±n/a nM
Citation
 Hayashi, KKondo, NOmori, NYoshimoto, RHato, MShigaki, SNagasawa, AIto, MOkuno, 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 | ACS1 | ACSL1 | ACSL1_HUMAN | Acyl-CoA synthetase 1 | Arachidonate--CoA ligase | FACL1 | FACL2 | LACS | LACS 1 | LACS 2 | LACS1 | LACS2 | Long-chain acyl-CoA synthetase 1 | Long-chain acyl-CoA synthetase 2 | Long-chain fatty acid-CoA ligase 2 | Long-chain-fatty-acid--CoA ligase 1 | Palmitoyl-CoA ligase 1 | Palmitoyl-CoA ligase 2 | Phytanate--CoA ligase | Synonyms=FACL1
Type:
PROTEIN
Mol. Mass.:
77946.51
Organism:
Homo sapiens
Description:
ChEMBL_117991
Residue:
698
Sequence:
MQAHELFRYFRMPELVDFRQYVRTLPTNTLMGFGAFAALTTFWYATRPKPLKPPCDLSMQSVEVAGSGGARRSALLDSDEPLVYFYDDVTTLYEGFQRGIQVSNNGPCLGSRKPDQPYEWLSYKQVAELSECIGSALIQKGFKTAPDQFIGIFAQNRPEWVIIEQGCFAYSMVIVPLYDTLGNEAITYIVNKAELSLVFVDKPEKAKLLLEGVENKLIPGLKIIVVMDAYGSELVERGQRCGVEVTSMKAMEDLGRANRRKPKPPAPEDLAVICFTSGTTGNPKGAMVTHRNIVSDCSAFVKATENTVNPCPDDTLISFLPLAHMFERVVECVMLCHGAKIGFFQGDIRLLMDDLKVLQPTVFPVVPRLLNRMFDRIFGQANTTLKRWLLDFASKRKEAELRSGIIRNNSLWDRLIFHKVQSSLGGRVRLMVTGAAPVSATVLTFLRAALGCQFYEGYGQTECTAGCCLTMPGDWTAGHVGAPMPCNLIKLVDVEEMNYMAAEGEGEVCVKGPNVFQGYLKDPAKTAEALDKDGWLHTGDIGKWLPNGTLKIIDRKKHIFKLAQGEYIAPEKIENIYMRSEPVAQVFVHGESLQAFLIAIVVPDVETLCSWAQKRGFEGSFEELCRNKDVKKAILEDMVRLGKDSGLKPFEQVKGITLHPELFSIDNGLLTPTMKAKRPELRNYFRSQIDDLYSTIKV
  
Inhibitor
Name:
BDBM50549467
Synonyms:
CHEMBL4740366
Type:
Small organic molecule
Emp. Form.:
C23H25ClN2O3
Mol. Mass.:
412.909
SMILES:
Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@H](CC4)C(O)=O)c(Cl)cc3n2C)c1 |r,wU:13.12,16.19,(50.33,-34.09,;51.87,-34.1,;52.63,-35.44,;54.18,-35.44,;54.95,-34.11,;54.18,-32.78,;54.96,-31.45,;56.5,-31.46,;57.4,-32.71,;58.86,-32.23,;60.2,-33.01,;61.54,-32.23,;62.88,-33,;64.21,-32.23,;64.21,-30.7,;65.55,-29.93,;66.88,-30.7,;66.88,-32.25,;65.55,-33.01,;68.22,-29.94,;69.55,-30.71,;68.22,-28.4,;61.54,-30.68,;62.87,-29.91,;60.2,-29.92,;58.87,-30.69,;57.41,-30.21,;56.94,-28.75,;52.64,-32.77,)|
Structure:
Search PDB for entries with ligand similarity: