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Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549466
Substrate
n/a
Meas. Tech.
ChEMBL_2024886 (CHEMBL4678699)
IC50
61000±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:
BDBM50549466
Synonyms:
CHEMBL4745357
Type:
Small organic molecule
Emp. Form.:
C23H25ClN2O3
Mol. Mass.:
412.909
SMILES:
Cc1cccc(Cc2nc3c(Cl)c(O[C@H]4CC[C@H](CC4)C(O)=O)ccc3n2C)c1 |r,wU:14.13,17.20,(4.59,-46.45,;6.13,-46.45,;6.89,-47.79,;8.44,-47.79,;9.21,-46.46,;8.44,-45.14,;9.21,-43.81,;10.75,-43.81,;11.66,-45.06,;13.12,-44.59,;14.46,-45.36,;14.46,-46.9,;15.8,-44.59,;17.13,-45.36,;18.47,-44.59,;18.47,-43.06,;19.81,-42.29,;21.14,-43.06,;21.13,-44.6,;19.81,-45.37,;22.48,-42.29,;23.81,-43.07,;22.48,-40.75,;15.79,-43.04,;14.46,-42.27,;13.13,-43.05,;11.66,-42.57,;11.19,-41.1,;6.9,-45.12,)|
Structure:
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