Reaction Details Report a problem with these data
Target
Myeloperoxidase
Ligand
BDBM513898
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:
BDBM513898
Synonyms:
US11059818, Example 24
Type:
Small organic molecule
Emp. Form.:
C34H36N8
Mol. Mass.:
556.7032
SMILES:
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc4ccccc34)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-3.32,-4.94,;-1.98,-4.17,;-1.98,-2.63,;-.65,-1.86,;-.65,-.32,;.69,.45,;2.02,-.32,;3.35,.45,;4.69,-.32,;6.02,.45,;7.35,-.32,;7.35,-1.86,;6.02,-2.63,;4.69,-1.86,;8.69,-2.63,;10.02,-1.86,;11.36,-2.63,;11.36,-4.17,;10.02,-4.94,;8.69,-4.17,;-1.98,.45,;-2.07,1.99,;-3.56,2.38,;-4.39,1.08,;-5.92,.99,;-6.77,2.27,;-6.09,3.65,;-6.92,4.94,;-8.45,4.85,;-9.15,3.45,;-10.68,3.37,;-11.36,1.97,;-10.53,.71,;-9,.79,;-8.32,2.19,;-3.42,-.11,;.69,-2.63,;2.15,-2.15,;3.06,-3.4,;2.15,-4.64,;.69,-4.17,;-.65,-4.94,)|
Structure:
Search PDB for entries with ligand similarity: