Reaction Details Report a problem with these data
Target
Thyroid peroxidase
Ligand
BDBM50595659
Substrate
n/a
Meas. Tech.
ChEMBL_2217370 (CHEMBL5130502)
IC50
4200±n/a nM
Citation
 Inghardt, T; Antonsson, T; Ericsson, C; Hovdal, D; Johannesson, P; Johansson, C; Jurva, U; Kajanus, J; Kull, B; Michaëlsson, E; Pettersen, A; Sjögren, T; Sörensen, H; Westerlund, K; Lindstedt, EL Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction. J Med Chem 65:11485-11496 (2022) [PubMed] 
Target
Name:
Thyroid peroxidase
Synonyms:
PERT_HUMAN | TPO | Thyroid peroxidase | Thyroid peroxidase (TPO)
Type:
Enzyme
Mol. Mass.:
102965.07
Organism:
Homo sapiens (Human)
Description:
P07202
Residue:
933
Sequence:
MRALAVLSVTLVMACTEAFFPFISRGKELLWGKPEESRVSSVLEESKRLVDTAMYATMQRNLKKRGILSPAQLLSFSKLPEPTSGVIARAAEIMETSIQAMKRKVNLKTQQSQHPTDALSEDLLSIIANMSGCLPYMLPPKCPNTCLANKYRPITGACNNRDHPRWGASNTALARWLPPVYEDGFSQPRGWNPGFLYNGFPLPPVREVTRHVIQVSNEVVTDDDRYSDLLMAWGQYIDHDIAFTPQSTSKAAFGGGADCQMTCENQNPCFPIQLPEEARPAAGTACLPFYRSSAACGTGDQGALFGNLSTANPRQQMNGLTSFLDASTVYGSSPALERQLRNWTSAEGLLRVHARLRDSGRAYLPFVPPRAPAACAPEPGIPGETRGPCFLAGDGRASEVPSLTALHTLWLREHNRLAAALKALNAHWSADAVYQEARKVVGALHQIITLRDYIPRILGPEAFQQYVGPYEGYDSTANPTVSNVFSTAAFRFGHATIHPLVRRLDASFQEHPDLPGLWLHQAFFSPWTLLRGGGLDPLIRGLLARPAKLQVQDQLMNEELTERLFVLSNSSTLDLASINLQRGRDHGLPGYNEWREFCGLPRLETPADLSTAIASRSVADKILDLYKHPDNIDVWLGGLAENFLPRARTGPLFACLIGKQMKALRDGDWFWWENSHVFTDAQRRELEKHSLSRVICDNTGLTRVPMDAFQVGKFPEDFESCDSITGMNLEAWRETFPQDDKCGFPESVENGDFVHCEESGRRVLVYSCRHGYELQGREQLTCTQEGWDFQPPLCKDVNECADGAHPPCHASARCRNTKGGFQCLCADPYELGDDGRTCVDSGRLPRVTWISMSLAALLIGGFAGLTSTVICRWTRTGTKSTLPISETGGGTPELRCGKHQAVGTSPQRAAAQDSEQESAGMEGRDTHRLPRAL
  
Inhibitor
Name:
BDBM50595659
Synonyms:
CHEMBL5181827
Type:
Small organic molecule
Emp. Form.:
C16H19N5OS
Mol. Mass.:
329.42
SMILES:
CC(C)NCc1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S
Structure:
Search PDB for entries with ligand similarity: