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Target
NADP-dependent malic enzyme
Ligand
BDBM50177183
Substrate
n/a
Meas. Tech.
ChEMBL_332006 (CHEMBL859587)
IC50
>20000±n/a nM
Citation
 Zhang, YJ; Wang, Z; Sprous, D; Nabioullin, R In silico design and synthesis of piperazine-1-pyrrolidine-2,5-dione scaffold-based novel malic enzyme inhibitors. Bioorg Med Chem Lett 16:525-8 (2005) [PubMed]  Article 
Target
Name:
NADP-dependent malic enzyme
Synonyms:
MAOX_HUMAN | ME1
Type:
PROTEIN
Mol. Mass.:
64145.35
Organism:
Homo sapiens (Human)
Description:
ChEMBL_332006
Residue:
572
Sequence:
MEPEAPRRRHTHQRGYLLTRNPHLNKDLAFTLEERQQLNIHGLLPPSFNSQEIQVLRVVKNFEHLNSDFDRYLLLMDLQDRNEKLFYRVLTSDIEKFMPIVYTPTVGLACQQYSLVFRKPRGLFITIHDRGHIASVLNAWPEDVIKAIVVTDGERILGLGDLGCNGMGIPVGKLALYTACGGMNPQECLPVILDVGTENEELLKDPLYIGLRQRRVRGSEYDDFLDEFMEAVSSKYGMNCLIQFEDFANVNAFRLLNKYRNQYCTFNDDIQGTASVAVAGLLAALRITKNKLSDQTILFQGAGEAALGIAHLIVMALEKEGLPKEKAIKKIWLVDSKGLIVKGRASLTQEKEKFAHEHEEMKNLEAIVQEIKPTALIGVAAIGGAFSEQILKDMAAFNERPIIFALSNPTSKAECSAEQCYKITKGRAIFASGSPFDPVTLPNGQTLYPGQGNNSYVFPGVALGVVACGLRQITDNIFLTTAEVIAQQVSDKHLEEGRLYPPLNTIRDVSLKIAEKIVKDAYQEKTATVYPEPQNKEAFVRSQMYSTDYDQILPDCYSWPEEVQKIQTKVDQ
  
Inhibitor
Name:
BDBM50177183
Synonyms:
1-(2,3-dichlorophenyl)-3-(4-(4-methoxyphenyl)piperazin-1-yl)pyrrolidine-2,5-dione | CHEMBL370117
Type:
Small organic molecule
Emp. Form.:
C21H21Cl2N3O3
Mol. Mass.:
434.316
SMILES:
COc1ccc(cc1)N1CCN(CC1)c1cc(O)n(c1O)-c1cccc(Cl)c1Cl |(11.94,-5.56,;11.17,-4.23,;9.63,-4.23,;8.86,-2.9,;7.32,-2.9,;6.55,-4.23,;7.32,-5.56,;8.86,-5.56,;5.01,-4.23,;4.24,-2.9,;2.7,-2.9,;1.93,-4.23,;2.7,-5.56,;4.24,-5.56,;.39,-4.23,;-.51,-5.48,;-1.98,-5,;-3.23,-5.91,;-1.98,-3.46,;-.51,-2.98,;-.04,-1.52,;-3.23,-2.56,;-3.06,-1.02,;-4.31,-.12,;-5.71,-.75,;-5.88,-2.28,;-7.28,-2.91,;-4.63,-3.18,;-4.79,-4.72,)|
Structure:
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