| Reaction Details |
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 | Report a problem with these data |
| Target | Protein-arginine deiminase type-4 |
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| Ligand | BDBM646118 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | In Vitro PAD4 BAEE Biochemical Assay |
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| IC50 | 22.3±n/a nM |
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| 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 |
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| More Info.: | Get all data from this article, Assay Method |
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| Protein-arginine deiminase type-4 |
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| Name: | Protein-arginine deiminase type-4 |
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| Synonyms: | PAD4 | PADI4 | PADI4_HUMAN | PADI5 | PDI5 |
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| Type: | Enzyme Catalytic Domain |
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| Mol. Mass.: | 74078.90 |
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| Organism: | Homo sapiens (Human) |
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| Description: | gi_216548487 |
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| Residue: | 663 |
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| Sequence: | MAQGTLIRVTPEQPTHAVCVLGTLTQLDICSSAPEDCTSFSINASPGVVVDIAHGPPAKK
KSTGSSTWPLDPGVEVTLTMKVASGSTGDQKVQISYYGPKTPPVKALLYLTGVEISLCAD
ITRTGKVKPTRAVKDQRTWTWGPCGQGAILLVNCDRDNLESSAMDCEDDEVLDSEDLQDM
SLMTLSTKTPKDFFTNHTLVLHVARSEMDKVRVFQATRGKLSSKCSVVLGPKWPSHYLMV
PGGKHNMDFYVEALAFPDTDFPGLITLTISLLDTSNLELPEAVVFQDSVVFRVAPWIMTP
NTQPPQEVYACSIFENEDFLKSVTTLAMKAKCKLTICPEEENMDDQWMQDEMEIGYIQAP
HKTLPVVFDSPRNRGLKEFPIKRVMGPDFGYVTRGPQTGGISGLDSFGNLEVSPPVTVRG
KEYPLGRILFGDSCYPSNDSRQMHQALQDFLSAQQVQAPVKLYSDWLSVGHVDEFLSFVP
APDRKGFRLLLASPRSCYKLFQEQQNEGHGEALLFEGIKKKKQQKIKNILSNKTLREHNS
FVERCIDWNRELLKRELGLAESDIIDIPQLFKLKEFSKAEAFFPNMVNMLVLGKHLGIPK
PFGPVINGRCCLEEKVCSLLEPLGLQCTFINDFFTYHIRHGEVHCGTNVRRKPFSFKWWN
MVP
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| BDBM646118 |
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| n/a |
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| Name | BDBM646118 |
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| Synonyms: | ((1R,2R,4S)-2-amino-7- azabicyclo[2.2.1]heptan-7-yl) (2-(1-(cyclopropylmethyl)- 6-((S)-3-methyl- 1,1-dioxido-1,2-thiazinan-2- yl)-1H-pyrrolo[2,3-b]pyridin- 2-yl)-7- methoxy-1-methyl- 1H-benzo[d]imidazol-5- yl) methanone | US11878965, Example 103 |
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| Type | Small organic molecule |
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| Emp. Form. | C32H39N7O4S |
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| Mol. Mass. | 617.762 |
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| SMILES | COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)N3[C@@H](C)CCCS3(=O)=O)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:34:36:41.43:39.38| |
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| Structure | 
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