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Target
Phosphodiesterase
Ligand
BDBM50058063
Substrate
n/a
Meas. Tech.
ChEMBL_1452390 (CHEMBL3361696)
IC50
11000±n/a nM
Citation
 Amata, E; Bland, ND; Hoyt, CT; Settimo, L; Campbell, RK; Pollastri, MP Repurposing human PDE4 inhibitors for neglected tropical diseases: design, synthesis and evaluation of cilomilast analogues as Trypanosoma brucei PDEB1 inhibitors. Bioorg Med Chem Lett 24:4084-9 (2014) [PubMed]  Article 
Target
Name:
Phosphodiesterase
Synonyms:
Class 1 phosphodiesterase PDEB1 | Class I phosphodiesterase B1 (TbrPDEB1) | PDEB1
Type:
Protein
Mol. Mass.:
103683.20
Organism:
Trypanosoma brucei
Description:
n/a
Residue:
930
Sequence:
MFMNKPFGSKRCEPFHESEHLCEAFAITEAILARYQRGKRSFTSSEKSGLAALIKRIPYDILVEVLDQSGFTPTSNATPPVDYLAMMEHTMTHGASITHALQYLNDLMTKCTGCPGIRTYYHNPNDDVLADPVHDTAALIDETTAVGKSVVTKQYLNIAGAHYIPLIHGDIVVGCVEVPRFSGNLEKLPSFPSLIRAVTCTAHKFIEEARINWNREKAEAMLQMATRLARDNLDETVLASSIMNTVKSLTESARCSLFLVKDDKLEAHFEDGNVVSIPKGTGIVGYVAQTGETVNIVDAYADDRFNREVDKATGYRTKTILCMPVMYEGTIVAVTQLINKLDLTTESGLRLPRVFGKRDEELFQTFSMFAGASLRNCRINDRLLKEKKKSDVILDVVTVLSNTDIRDVDGIVRHALHGAKKLLNADRSTLFLVDKERNELCSRMADSVAGKEIRFPCGQGIAGTVAASGVGENIQDAYQDPRFNREVDKQLGYRTQTILCEPIILNGEILAVVQLVNKLDTSGEVTVFTEDDRDTFRVFSLFAGISINNSHLLEFAVKAGREVMELNEHRATLFNKNVPSRAVKRVTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIKSNRAQWERVLETRLSTSSGNNSSTR
  
Inhibitor
Name:
BDBM50058063
Synonyms:
CHEMBL3323129
Type:
Small organic molecule
Emp. Form.:
C24H27NO5
Mol. Mass.:
409.4749
SMILES:
COc1ccc(cc1OCCCOc1ccccc1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:22.27,19.30,(26.35,-10.37,;26.35,-8.83,;27.68,-8.06,;29.02,-8.83,;30.35,-8.06,;30.35,-6.51,;29.01,-5.75,;27.69,-6.52,;26.35,-5.75,;26.35,-4.21,;25.02,-3.44,;25.02,-1.9,;23.68,-1.13,;22.35,-1.9,;21.02,-1.13,;19.68,-1.9,;19.68,-3.44,;21.03,-4.21,;22.35,-3.43,;31.68,-5.74,;33.01,-6.5,;34.34,-5.74,;34.34,-4.2,;33,-3.43,;31.67,-4.2,;35.68,-3.42,;37.01,-4.19,;35.68,-1.88,;31.67,-7.27,;31.66,-8.81,)|
Structure:
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