Reaction Details Report a problem with these data
Target
Myeloperoxidase
Ligand
BDBM513894
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:
BDBM513894
Synonyms:
US11059818, Example 20
Type:
Small organic molecule
Emp. Form.:
C27H34N8
Mol. Mass.:
470.6125
SMILES:
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CCC2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.94,-3.62,;-3.6,-2.85,;-3.6,-1.31,;-2.27,-.54,;-2.27,1,;-.94,1.77,;.4,1,;1.73,1.77,;3.06,1,;4.4,1.77,;5.73,1,;5.73,-.54,;4.4,-1.31,;3.06,-.54,;7.06,-1.31,;7.06,-2.85,;8.4,-3.62,;9.73,-2.85,;9.73,-1.31,;8.4,-.54,;-3.6,1.77,;-3.77,3.3,;-5.27,3.62,;-6.04,2.29,;-5.01,1.14,;-7.57,2.13,;-8.8,3.06,;-9.73,1.83,;-8.51,.9,;-.94,-1.31,;.53,-.83,;1.43,-2.08,;.53,-3.33,;-.94,-2.85,;-2.27,-3.62,)|
Structure:
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