Reaction Details Report a problem with these data
Target
Urease
Ligand
BDBM50106905
Substrate
n/a
Meas. Tech.
ChEMBL_1508769 (CHEMBL3603108)
IC50
136400±n/a nM
Citation
 Rauf, A; Shahzad, S; Bajda, M; Yar, M; Ahmed, F; Hussain, N; Akhtar, MN; Khan, A; Jonczyk, J Design and synthesis of new barbituric- and thiobarbituric acid derivatives as potent urease inhibitors: Structure activity relationship and molecular modeling studies. Bioorg Med Chem 23:6049-58 (2015) [PubMed]  Article 
Target
Name:
Urease
Synonyms:
UREA_CANEN | Urea amidohydrolase
Type:
Enzyme
Mol. Mass.:
90746.20
Organism:
Canavalia ensiformis (Jack bean) (Horse bean)
Description:
P07374
Residue:
840
Sequence:
MKLSPREVEKLGLHNAGYLAQKRLARGVRLNYTEAVALIASQIMEYARDGEKTVAQLMCLGQHLLGRRQVLPAVPHLLNAVQVEATFPDGTKLVTVHDPISRENGELQEALFGSLLPVPSLDKFAETKEDNRIPGEILCEDECLTLNIGRKAVILKVTSKGDRPIQVGSHYHFIEVNPYLTFDRRKAYGMRLNIAAGTAVRFEPGDCKSVTLVSIEGNKVIRGGNAIADGPVNETNLEAAMHAVRSKGFGHEEEKDASEGFTKEDPNCPFNTFIHRKEYANKYGPTTGDKIRLGDTNLLAEIEKDYALYGDECVFGGGKVIRDGMGQSCGHPPAISLDTVITNAVIIDYTGIIKADIGIKDGLIASIGKAGNPDIMNGVFSNMIIGANTEVIAGEGLIVTAGAIDCHVHYICPQLVYEAISSGITTLVGGGTGPAAGTRATTCTPSPTQMRLMLQSTDDLPLNFGFTGKGSSSKPDELHEIIKAGAMGLKLHEDWGSTPAAIDNCLTIAEHHDIQINIHTDTLNEAGFVEHSIAAFKGRTIHTYHSEGAGGGHAPDIIKVCGIKNVLPSSTNPTRPLTSNTIDEHLDMLMVCHHLDREIPEDLAFAHSRIRKKTIAAEDVLNDIGAISIISSDSQAMGRVGEVISRTWQTADKMKAQTGPLKCDSSDNDNFRIRRYIAKYTINPAIANGFSQYVGSVEVGKLADLVMWKPSFFGTKPEMVIKGGMVAWADIGDPNASIPTPEPVKMRPMYGTLGKAGGALSIAFVSKAALDQRVNVLYGLNKRVEAVSNVRKLTKLDMKLNDALPEITVDPESYTVKADGKLLCVSEATTVPLSRNYFLF
  
Inhibitor
Name:
BDBM50106905
Synonyms:
CHEMBL3601768
Type:
Small organic molecule
Emp. Form.:
C12H8F3N3O2S
Mol. Mass.:
315.271
SMILES:
FC(F)(F)c1ccc(-[#7]\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)cc1
Structure:
Search PDB for entries with ligand similarity: