Reaction Details Report a problem with these data
Target
Long-chain-fatty-acid--CoA ligase 1
Ligand
BDBM50549457
Substrate
n/a
Meas. Tech.
ChEMBL_2024887 (CHEMBL4678700)
IC50
240±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:
BDBM50549457
Synonyms:
CHEMBL4761388
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:6.9,3.2,(20.01,-16.29,;18.68,-15.52,;18.69,-13.98,;17.35,-16.28,;16.02,-15.51,;14.68,-16.28,;14.68,-17.81,;16.02,-18.59,;17.34,-17.82,;13.35,-18.58,;12.01,-17.81,;12.01,-16.26,;10.67,-15.49,;9.34,-16.26,;8,-15.48,;6.66,-16.26,;5.33,-15.5,;4,-16.27,;4,-17.81,;5.33,-18.58,;6.66,-17.81,;7.99,-18.59,;7.99,-20.13,;9.34,-17.81,;10.68,-18.58,)|
Structure:
Search PDB for entries with ligand similarity: