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Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549472
Substrate
n/a
Meas. Tech.
ChEMBL_2024886 (CHEMBL4678699)
IC50
13±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 | 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:
BDBM50549472
Synonyms:
CHEMBL4746996
Type:
Small organic molecule
Emp. Form.:
C24H26N2O4
Mol. Mass.:
406.4742
SMILES:
Cn1c(Cc2ccc3CCOc3c2)nc2cc(O[C@H]3CC[C@H](CC3)C(O)=O)ccc12 |r,wU:18.19,21.26,(59.08,-5.64,;59.55,-7.1,;58.64,-8.34,;57.1,-8.34,;56.33,-7,;57.11,-5.68,;56.35,-4.35,;54.81,-4.35,;53.79,-3.19,;52.37,-3.81,;52.52,-5.35,;54.03,-5.68,;54.8,-7.01,;59.54,-9.59,;61,-9.12,;62.34,-9.9,;63.68,-9.12,;65.01,-9.89,;66.35,-9.12,;66.35,-7.59,;67.69,-6.82,;69.02,-7.59,;69.01,-9.13,;67.69,-9.9,;70.35,-6.83,;71.69,-7.6,;70.36,-5.29,;63.67,-7.57,;62.34,-6.81,;61.01,-7.58,)|
Structure:
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