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Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549482
Substrate
n/a
Meas. Tech.
ChEMBL_2024886 (CHEMBL4678699)
IC50
45±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:
BDBM50549482
Synonyms:
CHEMBL4755109
Type:
Small organic molecule
Emp. Form.:
C23H26N2O3
Mol. Mass.:
378.4641
SMILES:
Cc1n(Cc2cccc(C)c2)nc2cc(O[C@H]3CC[C@H](CC3)C(O)=O)ccc12 |r,wU:16.16,19.23,(34.98,-18.19,;35.45,-19.66,;34.54,-20.97,;33,-20.9,;32.24,-19.56,;33.02,-18.24,;32.25,-16.9,;30.71,-16.9,;29.94,-18.23,;28.4,-18.23,;30.71,-19.56,;35.44,-22.15,;36.91,-21.68,;38.25,-22.45,;39.59,-21.68,;40.92,-22.45,;42.25,-21.68,;42.25,-20.15,;43.59,-19.38,;44.92,-20.15,;44.92,-21.69,;43.59,-22.46,;46.26,-19.38,;47.59,-20.16,;46.26,-17.84,;39.58,-20.13,;38.24,-19.36,;36.92,-20.14,)|
Structure:
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