Reaction Details Report a problem with these data
Target
ATP-citrate synthase
Ligand
BDBM50053020
Substrate
n/a
Meas. Tech.
ChEMBL_29519 (CHEMBL640283)
Ki
3300±n/a nM
Citation
 Gribble, AD; Dolle, RE; Shaw, A; McNair, D; Novelli, R; Novelli, CE; Slingsby, BP; Shah, VP; Tew, D; Saxty, BA; Allen, M; Groot, PH; Pearce, N; Yates, J ATP-citrate lyase as a target for hypolipidemic intervention. Design and synthesis of 2-substituted butanedioic acids as novel, potent inhibitors of the enzyme. J Med Chem 39:3569-84 (1996) [PubMed]  Article 
Target
Name:
ATP-citrate synthase
Synonyms:
ACLY_RAT | Acly
Type:
PROTEIN
Mol. Mass.:
120645.65
Organism:
Rattus norvegicus
Description:
ChEMBL_857791
Residue:
1100
Sequence:
MSAKAISEQTGKELLYKYICTTSAIQNRFKYARVTPDTDWAHLLQDHPWLLSQSLVVKPDQLIKRRGKLGLVGVNLSLDGVKSWLKPRLGHEATVGKAKGFLKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVGDVDTKAQKLLVGVDEKLNAEDIKRHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGVYILDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGEYSGAPSEQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKGIVRAIRDYQGSLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFGTETHMTAIVGMAWAPAIPNQPPTAAHTANFLLNASGSTSTPAPSRTASFSESRADEVAPAKKAKPAMPQDSVPSPRSLQGKSATLFSRHTKAIVWGMQTRAVQGMLDFDYVCSRDEPSVAAMVYPFTGDHKQKFYWGHKEILIPVFKNMADAMKKHPEVDVLINFASLRSAYDSTMETMNYAQIRTIAIIAEGIPEALTRKLIKKADQKGVTIIGPATVGGIKPGCFKIGNTGGMLDNILASKLYRPGSVAYVSRSGGMSNELNNIISRTTDGVYEGVAIGGDRYPGSTFMDHVLRYQDTPGVKMIVVLGEIGGTEEYKICRGIKEGRLTKPVVCWCIGTCATMFSSEVQFGHAGACANQASETAVAKNQALKEAGVFVPRSFDELGEIIQSVYEDLVAKGAIVPAQEVPPPTVPMDYSWARELGLIRKPASFMTSICDERGQELIYAGMPITEVFKEEMGIGGVLGLLWFQRRLPKYSCQFIEMCLMVTADHGPAVSGAHNTIICARAGKDLVSSLTSGLLTIGDRFGGALDAAAKMFSKAFDSGIIPMEFVNKMKKEGKLIMGIGHRVKSINNPDMRVQILKDFVKQHFPATPLLDYALEVEKITTSKKPNLILNVDGFIGVAFVDMLRNCGSFTREEADEYVDIGALNGVFVLGRSMGFIGHYLDQKRLKQGLYRHPWDDISYVLPEHMSM
  
Inhibitor
Name:
BDBM50053020
Synonyms:
2-[6-(2,4-Dichloro-phenyl)-hexylsulfanylmethyl]-2-hydroxy-succinic acid | CHEMBL120648
Type:
Small organic molecule
Emp. Form.:
C17H22Cl2O5S
Mol. Mass.:
409.325
SMILES:
OC(=O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Structure:
Search PDB for entries with ligand similarity: