Reaction Details Report a problem with these data
Target
Protein-arginine deiminase type-4
Ligand
BDBM583839
Substrate
n/a
Meas. Tech.
Rapid-Fire Mass Spectrum (RFMS) Assay
IC50
6.00±n/a nM
Citation
 Srivastava, AS; Cherney, RJ; Ngu, K Indole and azaindole inhibitors of pad enzymes US Patent  US11524959 Publication Date 12/13/2022 
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:
BDBM583839
Synonyms:
US11524959, Compound 731.
Type:
Small organic molecule
Emp. Form.:
C36H36N8O4
Mol. Mass.:
644.7222
SMILES:
COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)-c3ccc4NC(=O)CNC(=O)c4c3)n(C)c12)C(=O)N1CC2CCC1[C@@H]2N |r,THB:47:46:44.43:41.40|
Structure:
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