Reaction Details Report a problem with these data
Target
Protein-arginine deiminase type-4
Ligand
BDBM449874
Substrate
n/a
Meas. Tech.
RapidFire Mass Spectrometry (RFMS) Activity Assay
IC50
>10000±n/a nM
Citation
 Beaumont, EJ; Devraj, R; Kerry, PS; Kumaravel, G; Loke, PL; Meniconi, M; Palfrey, JJ; North, C; Lecci, C; Tye, H Covalent inhibitors of PAD4 US Patent  US10703741 Publication Date 7/7/2020 
Target
Name:
Protein-arginine deiminase type-4
Synonyms:
PAD4 | PADI4 | PADI4_HUMAN | PADI5 | PDI5
Type:
Enzyme Catalytic Domain
Mol. Mass.:
74078.90
Organism:
Homo sapiens (Human)
Description:
gi_216548487
Residue:
663
Sequence:
MAQGTLIRVTPEQPTHAVCVLGTLTQLDICSSAPEDCTSFSINASPGVVVDIAHGPPAKKKSTGSSTWPLDPGVEVTLTMKVASGSTGDQKVQISYYGPKTPPVKALLYLTGVEISLCADITRTGKVKPTRAVKDQRTWTWGPCGQGAILLVNCDRDNLESSAMDCEDDEVLDSEDLQDMSLMTLSTKTPKDFFTNHTLVLHVARSEMDKVRVFQATRGKLSSKCSVVLGPKWPSHYLMVPGGKHNMDFYVEALAFPDTDFPGLITLTISLLDTSNLELPEAVVFQDSVVFRVAPWIMTPNTQPPQEVYACSIFENEDFLKSVTTLAMKAKCKLTICPEEENMDDQWMQDEMEIGYIQAPHKTLPVVFDSPRNRGLKEFPIKRVMGPDFGYVTRGPQTGGISGLDSFGNLEVSPPVTVRGKEYPLGRILFGDSCYPSNDSRQMHQALQDFLSAQQVQAPVKLYSDWLSVGHVDEFLSFVPAPDRKGFRLLLASPRSCYKLFQEQQNEGHGEALLFEGIKKKKQQKIKNILSNKTLREHNSFVERCIDWNRELLKRELGLAESDIIDIPQLFKLKEFSKAEAFFPNMVNMLVLGKHLGIPKPFGPVINGRCCLEEKVCSLLEPLGLQCTFINDFFTYHIRHGEVHCGTNVRRKPFSFKWWNMVP
  
Inhibitor
Name:
BDBM449874
Synonyms:
US10703741, Compound I-17
Type:
Small organic molecule
Emp. Form.:
C31H35N7O3
Mol. Mass.:
553.6547
SMILES:
COc1cc(cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12)C(=O)N1C[C@H]2C[C@@H]([C@@H]1[C@@H]2N)N(C)C(=O)C=C |THB:35:31:33:27.28,25:27:33:30.31|
Structure:
Search PDB for entries with ligand similarity: