Reaction Details  Report a problem with these data
Target
Phosphodiesterase
Ligand
BDBM50512614
Substrate
n/a
Meas. Tech.
ChEMBL_1849721 (CHEMBL4350262)
Ki
1000±n/a nM
Citation
 de Heuvel, E; Singh, AK; Edink, E; van der Meer, T; van der Woude, M; Sadek, P; Krell-Jørgensen, MP; van den Bergh, T; Veerman, J; Caljon, G; Kalejaiye, TD; Wijtmans, M; Maes, L; de Koning, HP; Jan Sterk, G; Siderius, M; de Esch, IJP; Brown, DG; Leurs, R Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors. Bioorg Med Chem 27:3998-4012 (2019) [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:
BDBM50512614
Synonyms:
CHEMBL4467085
Type:
Small organic molecule
Emp. Form.:
C29H35N3O4
Mol. Mass.:
489.6059
SMILES:
[H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCCCCC1)C2=O)c1ccc(OC)c(c1)C#CC(=O)N1CCOCC1 |r,c:3,9|
Structure:
Search PDB for entries with ligand similarity: