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Target
Myeloperoxidase
Ligand
BDBM513904
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:
BDBM513904
Synonyms:
US11059818, Example 30
Type:
Small organic molecule
Emp. Form.:
C26H31F3N8
Mol. Mass.:
512.5731
SMILES:
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(CCC(F)(F)F)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.05,-4.15,;-2.72,-3.38,;-2.72,-1.84,;-1.39,-1.07,;-1.39,.47,;-.05,1.24,;1.28,.47,;2.61,1.24,;3.95,.47,;5.28,1.24,;6.61,.47,;6.61,-1.07,;5.28,-1.84,;3.95,-1.07,;7.95,-1.84,;9.28,-1.07,;10.62,-1.84,;10.62,-3.38,;9.28,-4.15,;7.95,-3.38,;-2.72,1.24,;-2.88,2.78,;-4.39,3.1,;-5.16,1.76,;-6.69,1.6,;-7.6,2.85,;-9.13,2.69,;-10.66,2.53,;-8.97,1.16,;-9.29,4.22,;-4.13,.62,;-.05,-1.84,;1.41,-1.36,;2.32,-2.61,;1.41,-3.85,;-.05,-3.38,;-1.39,-4.15,)|
Structure:
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