Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM241371
Substrate
BDBM241595
Meas. Tech.
In Vitro Assay
Temperature
298.15±n/a K
Ki
1±n/a nM
Citation
 Yang, W; Corte, JR; Gilligan, PJ; Pinto, DJ; Ewing, WR; Dilger, AK; Wang, Y; Fang, T; Pabbisetty, KB; Smith, II, LM Dihydropyridone p1 as factor XIa inhibitors US Patent  US9409908 Publication Date 8/9/2016 
Target
Name:
Plasma kallikrein
Synonyms:
Fletcher factor | KLK3 | KLKB1 | KLKB1_HUMAN | Kallikrein | Kininogenin | Plasma kallikrein heavy chain | Plasma kallikrein light chain | Plasma prekallikrein
Type:
Protein
Mol. Mass.:
71391.16
Organism:
Homo sapiens (Human)
Description:
P03952
Residue:
638
Sequence:
MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTSNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA
  
Inhibitor
Name:
BDBM241371
Synonyms:
US9409908, 3 | US9951071, Example 3
Type:
Small organic molecule
Emp. Form.:
C32H29ClFN5O4
Mol. Mass.:
602.055
SMILES:
COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2ccn3)c1 |r,c:22|
Structure:
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Substrate
Name:
BDBM241595
Synonyms:
US9409908, H-(D)-Pro-Phe-Arg-pNA
Type:
Small organic molecule
Emp. Form.:
C26H34N8O5
Mol. Mass.:
538.5988
SMILES:
[#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#6]-[#6]-[#7]-1)-[#6](=O)-[#7]-c1ccc(cc1)-[#7+](-[#8-])=O
Structure:
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