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Target
Protein-arginine deiminase type-4
Ligand
BDBM528754
Substrate
n/a
Meas. Tech.
Biological Assay (AR)
IC50
<1000±n/a nM
Citation
 Devraj, R; Kumaravel, G; Atton, H; Beaumont, E; Gadouleau, E; Gleave, L; Kerry, PS; Lecci, C; Meniconi, M; Monck, N; Palfrey, J; Papadopoulos, K; Tye, H; Woods, PA Heteroaryl inhibitors of PAD4 US Patent  US11198681 Publication Date 12/14/2021 
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:
BDBM528754
Synonyms:
US11198681, Compound I-78
Type:
Small organic molecule
Emp. Form.:
C30H35FN6O2
Mol. Mass.:
530.6363
SMILES:
CO[C@]1(C)C[C@H](Cn2c(nc3cc(cc(F)c23)C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)-c2ccc(C#N)n2CC2CC2)C1 |r,wU:21.22,24.26,25.29,2.2,wD:5.5,2.1,TLB:17:19:22.23:25,(.17,-5.53,;-.92,-4.44,;-.52,-2.95,;-2.01,-3.35,;-.52,-1.41,;1.02,-1.41,;2.05,-.26,;1.57,1.2,;2.48,2.45,;1.57,3.69,;.11,3.22,;-1.23,3.99,;-2.56,3.22,;-2.56,1.68,;-1.23,.91,;-1.23,-.63,;.11,1.68,;-3.89,3.99,;-3.89,5.53,;-5.23,3.22,;-5.23,1.68,;-6.56,.91,;-7.89,1.68,;-7.89,3.22,;-6.56,3.99,;-6.96,2.5,;-8.87,2.5,;4.02,2.45,;4.92,3.69,;6.39,3.22,;6.39,1.68,;7.63,.77,;8.87,-.13,;4.92,1.2,;4.45,-.26,;5.48,-1.41,;5.8,-2.92,;6.94,-1.89,;1.02,-2.95,)|
Structure:
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