Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM247411
Substrate
BDBM247420
Meas. Tech.
In Vitro Assay
pH
7.5±n/a
Temperature
310.15±n/a K
Ki
28±n/a nM
Citation
 Dilger, AK; Corte, JR; De Lucca, I; Fang, T; Yang, W; Wang, Y; Pabbisetty, KB; Ewing, WR; Zhu, Y; Wexler, RR; Pinto, DJ; Orwat, MJ; Smith, II, LM Pyrimidinones as factor XIa inhibitors US Patent  US9453018 Publication Date 9/27/2016 
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:
BDBM247411
Synonyms:
US10336754, Example 353 | US11053247, Example 353 | US9453018, 353
Type:
Small organic molecule
Emp. Form.:
C28H23Cl2F2N9O2
Mol. Mass.:
626.444
SMILES:
C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM247420
Synonyms:
US9453018, 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]-c1ccc(cc1)-[#7+](-[#8-])=O)-[#6](=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#6]-[#6]-[#7]-1
Structure:
Search PDB for entries with ligand similarity: