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Target
Protein-arginine deiminase type-4
Ligand
BDBM528766
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:
BDBM528766
Synonyms:
US11198681, Compound I-89
Type:
Small organic molecule
Emp. Form.:
C28H34N6O3
Mol. Mass.:
502.608
SMILES:
COc1cc(cc2nc(-c3ccc(C#N)n3C[C@H]3C[C@](C)(C3)OC)n(C)c12)C(=O)N1C[C@H]2CC[C@@H]1[C@@H]2N |r,wU:31.34,34.38,35.41,19.20,wD:17.17,19.23,TLB:27:29:32.33:35,(-2.92,-1.95,;-1.59,-1.18,;-1.59,.36,;-2.92,1.13,;-2.92,2.67,;-1.59,3.44,;-.25,2.67,;1.21,3.15,;2.12,1.9,;3.66,1.9,;4.56,3.15,;6.03,2.67,;6.03,1.13,;7.27,.23,;8.51,-.68,;4.56,.66,;4.09,-.81,;5.12,-1.95,;5.12,-3.49,;6.66,-3.49,;7.06,-4.98,;6.66,-1.95,;8.15,-3.89,;9.23,-2.8,;1.21,.66,;1.69,-.81,;-.25,1.13,;-4.25,3.44,;-4.25,4.98,;-5.59,2.67,;-5.59,1.13,;-6.92,.36,;-8.25,1.13,;-8.25,2.67,;-6.92,3.44,;-7.32,1.95,;-9.23,1.95,)|
Structure:
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