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Target
ATP-citrate synthase
Ligand
BDBM50234009
Substrate
n/a
Meas. Tech.
ChEMBL_1651959 (CHEMBL4001214)
IC50
2900±n/a nM
Citation
 Koerner, SK; Hanai, JI; Bai, S; Jernigan, FE; Oki, M; Komaba, C; Shuto, E; Sukhatme, VP; Sun, L Design and synthesis of emodin derivatives as novel inhibitors of ATP-citrate lyase. Eur J Med Chem 126:920-928 (2017) [PubMed]  Article 
Target
Name:
ATP-citrate synthase
Synonyms:
ACLY | ACLY_HUMAN
Type:
PROTEIN
Mol. Mass.:
120848.43
Organism:
Homo sapiens (Human)
Description:
ChEMBL_455196
Residue:
1101
Sequence:
MSAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLLSQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGFLKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVGDVDAKAQKLLVGVDEKLNPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGEYSGAPSEQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKGIVRAIRDYQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFGTETHMTAIVGMALGHRPIPNQPPTAAHTANFLLNASGSTSTPAPSRTASFSESRADEVAPAKKAKPAMPQDSVPSPRSLQGKSTTLFSRHTKAIVWGMQTRAVQGMLDFDYVCSRDEPSVAAMVYPFTGDHKQKFYWGHKEILIPVFKNMADAMRKHPEVDVLINFASLRSAYDSTMETMNYAQIRTIAIIAEGIPEALTRKLIKKADQKGVTIIGPATVGGIKPGCFKIGNTGGMLDNILASKLYRPGSVAYVSRSGGMSNELNNIISRTTDGVYEGVAIGGDRYPGSTFMDHVLRYQDTPGVKMIVVLGEIGGTEEYKICRGIKEGRLTKPIVCWCIGTCATMFSSEVQFGHAGACANQASETAVAKNQALKEAGVFVPRSFDELGEIIQSVYEDLVANGVIVPAQEVPPPTVPMDYSWARELGLIRKPASFMTSICDERGQELIYAGMPITEVFKEEMGIGGVLGLLWFQKRLPKYSCQFIEMCLMVTADHGPAVSGAHNTIICARAGKDLVSSLTSGLLTIGDRFGGALDAAAKMFSKAFDSGIIPMEFVNKMKKEGKLIMGIGHRVKSINNPDMRVQILKDYVRQHFPATPLLDYALEVEKITTSKKPNLILNVDGLIGVAFVDMLRNCGSFTREEADEYIDIGALNGIFVLGRSMGFIGHYLDQKRLKQGLYRHPWDDISYVLPEHMSM
  
Inhibitor
Name:
BDBM50234009
Synonyms:
CHEMBL3261914
Type:
Small organic molecule
Emp. Form.:
C15H8Br2O5
Mol. Mass.:
428.029
SMILES:
Cc1cc(O)c2C(=O)c3c(O)c(Br)c(O)c(Br)c3C(=O)c2c1
Structure:
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