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Target
Phosphodiesterase
Ligand
BDBM50427452
Substrate
n/a
Meas. Tech.
ChEMBL_941372 (CHEMBL2330147)
IC50
4.0±n/a nM
Citation
 Jansen, C; Wang, H; Kooistra, AJ; de Graaf, C; Orrling, KM; Tenor, H; Seebeck, T; Bailey, D; de Esch, IJ; Ke, H; Leurs, R Discovery of novel Trypanosoma brucei phosphodiesterase B1 inhibitors by virtual screening against the unliganded TbrPDEB1 crystal structure. J Med Chem 56:2087-96 (2013) [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:
BDBM50427452
Synonyms:
CHEMBL2326941
Type:
Small organic molecule
Emp. Form.:
C33H40N6O4
Mol. Mass.:
584.7085
SMILES:
COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28|
Structure:
Search PDB for entries with ligand similarity: