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Target
Myeloperoxidase
Ligand
BDBM513902
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:
BDBM513902
Synonyms:
US11059818, Example 28
Type:
Small organic molecule
Emp. Form.:
C27H32F2N8
Mol. Mass.:
506.5934
SMILES:
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CCC2(F)F)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.17,-12.03,;-2.84,-11.26,;-2.84,-9.72,;-1.5,-8.95,;-1.5,-7.41,;-.17,-6.64,;1.17,-7.41,;2.5,-6.64,;3.83,-7.41,;5.17,-6.64,;6.5,-7.41,;6.5,-8.95,;5.17,-9.72,;3.83,-8.95,;7.83,-9.72,;9.17,-8.95,;10.5,-9.72,;10.5,-11.26,;9.17,-12.03,;7.83,-11.26,;-2.84,-6.64,;-3,-5.1,;-4.5,-4.78,;-5.27,-6.12,;-4.24,-7.26,;-6.8,-6.28,;-8,-5.31,;-8.97,-6.51,;-7.77,-7.48,;-8.4,-8.88,;-6.87,-8.72,;-.17,-9.72,;1.3,-9.24,;2.2,-10.49,;1.3,-11.73,;-.17,-11.26,;-1.5,-12.03,)|
Structure:
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