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Target
Myeloperoxidase
Ligand
BDBM513905
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:
BDBM513905
Synonyms:
US11059818, Example 31
Type:
Small organic molecule
Emp. Form.:
C31H33F3N8
Mol. Mass.:
574.6425
SMILES:
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(c3)C(F)(F)F)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-2.99,-5.14,;-1.66,-4.37,;-1.66,-2.83,;-.32,-2.06,;-.32,-.52,;1.01,.25,;2.34,-.52,;3.68,.25,;5.01,-.52,;6.34,.25,;7.68,-.52,;7.68,-2.06,;6.34,-2.83,;5.01,-2.06,;9.01,-2.83,;10.35,-2.06,;11.68,-2.83,;11.68,-4.37,;10.35,-5.14,;9.01,-4.37,;-1.66,.25,;-1.66,1.79,;-3.12,2.26,;-4.03,1.02,;-5.57,1.02,;-6.34,2.35,;-5.57,3.68,;-6.34,5.02,;-7.88,5.02,;-8.74,3.72,;-7.88,2.35,;-10.28,3.74,;-11.82,3.76,;-10.3,2.2,;-10.26,5.28,;-3.12,-.23,;1.01,-2.83,;2.47,-2.36,;3.38,-3.6,;2.47,-4.85,;1.01,-4.37,;-.32,-5.14,)|
Structure:
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