Target
ATP-citrate synthase
Ligand
BDBM50234010
Substrate
n/a
Meas. Tech.
ChEMBL_1651959 (CHEMBL4001214)
IC50
9600±n/a nM
Citation
 Koerner, SKHanai, JIBai, SJernigan, FEOki, MKomaba, CShuto, ESukhatme, VPSun, 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:
BDBM50234010
Synonyms:
CHEMBL4065663
Type:
Small organic molecule
Emp. Form.:
C15H9ClO5
Mol. Mass.:
304.682
SMILES:
Cc1cc(O)c2C(=O)c3c(O)cc(O)c(Cl)c3C(=O)c2c1
Structure:
Search PDB for entries with ligand similarity: