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Target
Putative agmatine deiminase
Ligand
BDBM50058285
Substrate
n/a
Meas. Tech.
ChEMBL_1454116 (CHEMBL3362601)
IC50
10600±n/a nM
Citation
 Thomson, A; O'Connor, S; Knuckley, B; Causey, CP Design, synthesis, and in vitro evaluation of an activity-based protein profiling (ABPP) probe targeting agmatine deiminases. Bioorg Med Chem 22:4602-8 (2014) [PubMed]  Article 
Target
Name:
Putative agmatine deiminase
Synonyms:
AGUA_STRMU | Agmatine iminohydrolase | Putative agmatine deiminase | aguA
Type:
PROTEIN
Mol. Mass.:
41819.82
Organism:
Streptococcus mutans serotype c (strain ATCC 700610 / UA159)
Description:
ChEMBL_109725
Residue:
369
Sequence:
MAKRIKNTTPKQDGFRMPGEFEKQKQIWMLWPWRNDNWRLGAKPAQKAFLEVAEAISEFEPVSLCVPPLQYENALARVSELGSHNIRIIEMTNDDAWIRDCGPTFLVNDKGDLRAVDWEFNAWGGLVDGLYFPWDQDALVARKVCEIEGVDSYKTKDFVLEGGSIHVDGEGTVLVTEMCLLHPSRNPHLTKEDIEDKLKDYLNCVKVLWVKDGIDPYETNGHIDDVACFIRPGEVACIYTDDKEHPFYQEAKAAYDFLSQQTDAKGRPLKVHKMCVTKEPCYLQEAATIDYVEGSIPREEGEMAIASYLNFLIVNGGIILPQYGDENDQLAKQQVQEMFPDRKVVGVRTEEIAYGGGNIHCITQQQPAT
  
Inhibitor
Name:
BDBM50058285
Synonyms:
CHEMBL3323135
Type:
Small organic molecule
Emp. Form.:
C36H38ClF6N5O9S
Mol. Mass.:
866.223
SMILES:
[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.OC(=O)c1cc(NC(=S)NCCCCC[NH2+]CCCCNC(=[NH2+])CCl)ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(14.93,-16.84,;13.59,-16.07,;13.59,-14.53,;12.26,-16.84,;12.26,-18.38,;10.92,-16.07,;10.92,-17.6,;22.35,-16.32,;21.02,-15.55,;21.02,-14.01,;19.69,-16.32,;18.35,-15.55,;18.35,-17.08,;19.69,-17.86,;24.81,-12.4,;26.15,-11.63,;27.68,-11.63,;26.15,-10.09,;24.82,-9.32,;24.83,-7.78,;23.49,-7.01,;22.16,-7.78,;22.16,-9.32,;20.82,-7.01,;19.49,-7.78,;18.16,-7.01,;16.82,-7.78,;15.49,-7.01,;14.16,-7.78,;12.82,-7.01,;11.49,-7.78,;10.15,-7.01,;8.82,-7.78,;7.49,-7.01,;6.15,-7.78,;4.82,-7.01,;4.82,-5.47,;3.48,-7.78,;2.15,-7.01,;26.15,-7.01,;27.48,-7.77,;27.48,-9.32,;28.82,-10.09,;28.82,-11.63,;27.5,-12.4,;27.5,-13.93,;28.84,-14.69,;28.84,-16.23,;30.15,-13.92,;30.15,-12.4,;31.48,-11.63,;31.47,-10.08,;32.8,-9.31,;32.79,-7.77,;34.12,-6.99,;31.45,-7.01,;30.13,-7.79,;30.14,-9.32,)|
Structure:
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