Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549486
Substrate
n/a
Meas. Tech.
ChEMBL_2024886 (CHEMBL4678699)
IC50
240±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:
BDBM50549486
Synonyms:
CHEMBL4757253
Type:
Small organic molecule
Emp. Form.:
C20H18O5
Mol. Mass.:
338.3539
SMILES:
OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc2oc3ccccc3c(=O)c2c1 |r,wU:6.9,wD:3.2,(67.65,-5.64,;66.32,-4.87,;66.32,-3.33,;64.98,-5.63,;63.65,-4.86,;62.31,-5.63,;62.31,-7.16,;63.65,-7.93,;64.98,-7.17,;60.98,-7.93,;59.65,-7.16,;59.64,-5.61,;58.31,-4.84,;56.98,-5.61,;55.63,-4.83,;54.29,-5.61,;52.96,-4.85,;51.63,-5.62,;51.63,-7.16,;52.96,-7.93,;54.29,-7.16,;55.63,-7.94,;55.63,-9.48,;56.98,-7.16,;58.31,-7.93,)|
Structure:
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