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Target
Myeloperoxidase
Ligand
BDBM513899
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:
BDBM513899
Synonyms:
US11059818, Example 25
Type:
Small organic molecule
Emp. Form.:
C31H34F2N8O
Mol. Mass.:
572.6515
SMILES:
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(OC(F)F)c3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-2.51,-4.82,;-1.18,-4.05,;-1.18,-2.51,;.16,-1.74,;.16,-.2,;1.49,.57,;2.82,-.2,;4.16,.57,;5.49,-.2,;6.82,.57,;8.16,-.2,;8.16,-1.74,;6.82,-2.51,;5.49,-1.74,;9.49,-2.51,;9.49,-4.05,;10.82,-4.82,;12.16,-4.05,;12.16,-2.51,;10.82,-1.74,;-1.18,.57,;-1.34,2.1,;-2.85,2.42,;-3.62,1.09,;-5.15,.92,;-6.05,2.17,;-5.43,3.58,;-6.33,4.82,;-7.86,4.66,;-8.49,3.26,;-10.02,3.09,;-10.63,1.68,;-9.71,.45,;-12.16,1.5,;-7.58,2.01,;-2.59,-.06,;1.49,-2.51,;2.95,-2.04,;3.86,-3.28,;2.95,-4.53,;1.49,-4.05,;.16,-4.82,)|
Structure:
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