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Target
Protein-arginine deiminase type-4
Ligand
BDBM646133
Substrate
n/a
Meas. Tech.
In Vitro PAD4 BAEE Biochemical Assay
IC50
45.6±n/a nM
Citation
 Byun, DH; Cai, ZR; Canales, EY; Debien, LP; Hansen, TR; Huang, R; Jansa, P; Lee, RA; Loyer-Drew, JA; McFadden, R; Mitchell, ML; Pyun, H; Saito, RD; Sangi, MS; Schrier, AJ; Shatskikh, ME; Taylor, JG; Van Veldhuizen, JJ; Xu, L Inhibitors of peptidylarginine deiminases US Patent  US11878965 Publication Date 1/23/2024 
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:
BDBM646133
Synonyms:
N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2.2.1]heptane-7- carbonyl)-7-methoxy-1-methyl-1H- benzo[d]imidazol-2-yl)-1- (cyclopropylmethyl)-1H-pyrrolo[2,3- b]pyridin-6-yl)ethyl)acetamide | US11878965, Example 118
Type:
Small organic molecule
Emp. Form.:
C31H37N7O3
Mol. Mass.:
555.6706
SMILES:
COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)[C@@H](C)NC(C)=O)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:31:33:38.40:36.35|
Structure:
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