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Target
Myeloperoxidase
Ligand
BDBM513908
Substrate
n/a
Meas. Tech.
MPO Chlorination Assay (APF Assay)
IC50
50±n/a nM
Citation
 Smallheer, JM; Hu, CH; Valente, MN; Shaw, SA; Vokits, BP; Halpern, OS Triazolopyridine inhibitors of myeloperoxidase US Patent  US11059818 Publication Date 7/13/2021 
Target
Name:
Myeloperoxidase
Synonyms:
84 kDa myeloperoxidase | 89 kDa myeloperoxidase | MPO | Mpo protein | Myeloperoxidase | Myeloperoxidase (MPO) | Myeloperoxidase heavy chain | Myeloperoxidase light chain | PERM_HUMAN
Type:
Enzyme
Mol. Mass.:
83888.32
Organism:
Homo sapiens (Human)
Description:
P05164
Residue:
745
Sequence:
MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS
  
Inhibitor
Name:
BDBM513908
Synonyms:
US11059818, Example 33B
Type:
Small organic molecule
Emp. Form.:
C31H34F2N8O
Mol. Mass.:
572.6515
SMILES:
Nc1cc([C@@H](CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(OC(F)F)c3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:4.21,11.14,(-2.58,-12.48,;-1.25,-11.71,;-1.25,-10.17,;.09,-9.4,;.09,-7.86,;1.42,-7.09,;2.75,-7.86,;4.09,-7.09,;5.42,-7.86,;6.75,-7.09,;8.09,-7.86,;8.09,-9.4,;6.75,-10.17,;5.42,-9.4,;9.42,-10.17,;10.75,-9.4,;12.09,-10.17,;12.09,-11.71,;10.75,-12.48,;9.42,-11.71,;-1.25,-7.09,;-1.25,-5.55,;-2.71,-5.08,;-3.62,-6.32,;-5.16,-6.32,;-5.93,-4.99,;-5.16,-3.65,;-5.93,-2.32,;-7.47,-2.32,;-8.24,-3.65,;-9.78,-3.65,;-10.55,-4.99,;-9.78,-6.32,;-12.09,-4.99,;-7.47,-4.99,;-2.71,-7.57,;1.42,-10.17,;2.88,-9.7,;3.79,-10.94,;2.88,-12.19,;1.42,-11.71,;.09,-12.48,)|
Structure:
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