Reaction Details  Report a problem with these data
Target
Urease [D459Y,K653P]
Ligand
BDBM110168
Substrate
n/a
Meas. Tech.
Urease Inhibition Assay
pH
8.2±n/a
Temperature
310.15±n/a K
IC50
1.07e+3± 1.2e+2 nM
Comments
extracted
Citation
 Saeed, A; Khan, MS; Rafique, H; Shahid, M; Iqbal, J Design, synthesis, molecular docking studies and in vitro screening of ethyl 4-(3-benzoylthioureido) benzoates as urease inhibitors. Bioorg Chem 52:1-7 (2014) [PubMed]  Article
Target
Name:
Urease [D459Y,K653P]
Synonyms:
UREA_CANEN | Urea amidohydrolase | Urease
Type:
Protein
Mol. Mass.:
90763.23
Organism:
Canavalia ensiformis (Jack bean)
Description:
P07374[D459Y,K653P]
Residue:
840
Sequence:
MKLSPREVEKLGLHNAGYLAQKRLARGVRLNYTEAVALIASQIMEYARDGEKTVAQLMCLGQHLLGRRQVLPAVPHLLNAVQVEATFPDGTKLVTVHDPISRENGELQEALFGSLLPVPSLDKFAETKEDNRIPGEILCEDECLTLNIGRKAVILKVTSKGDRPIQVGSHYHFIEVNPYLTFDRRKAYGMRLNIAAGTAVRFEPGDCKSVTLVSIEGNKVIRGGNAIADGPVNETNLEAAMHAVRSKGFGHEEEKDASEGFTKEDPNCPFNTFIHRKEYANKYGPTTGDKIRLGDTNLLAEIEKDYALYGDECVFGGGKVIRDGMGQSCGHPPAISLDTVITNAVIIDYTGIIKADIGIKDGLIASIGKAGNPDIMNGVFSNMIIGANTEVIAGEGLIVTAGAIDCHVHYICPQLVYEAISSGITTLVGGGTGPAAGTRATTCTPSPTQMRLMLQSTDYLPLNFGFTGKGSSSKPDELHEIIKAGAMGLKLHEDWGSTPAAIDNCLTIAEHHDIQINIHTDTLNEAGFVEHSIAAFKGRTIHTYHSEGAGGGHAPDIIKVCGIKNVLPSSTNPTRPLTSNTIDEHLDMLMVCHHLDREIPEDLAFAHSRIRKKTIAAEDVLNDIGAISIISSDSQAMGRVGEVISRTWQTADPMKAQTGPLKCDSSDNDNFRIRRYIAKYTINPAIANGFSQYVGSVEVGKLADLVMWKPSFFGTKPEMVIKGGMVAWADIGDPNASIPTPEPVKMRPMYGTLGKAGGALSIAFVSKAALDQRVNVLYGLNKRVEAVSNVRKLTKLDMKLNDALPEITVDPESYTVKADGKLLCVSEATTVPLSRNYFLF
  
Inhibitor
Name:
BDBM110168
Synonyms:
Ethyl 4-[3-(3-methylbenzoyl)thioureido]benzoate (1e)
Type:
Small organic molecule
Emp. Form.:
C18H18N2O3S
Mol. Mass.:
342.412
SMILES:
CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1
Structure:
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