Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50326019
Substrate
n/a
Meas. Tech.
ChEMBL_655590 (CHEMBL1244634)
IC50
>10000±n/a nM
Citation
 Heinis, C; Rutherford, T; Freund, S; Winter, G Phage-encoded combinatorial chemical libraries based on bicyclic peptides. Nat Chem Biol 5:502-7 (2009) [PubMed]  Article 
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:
BDBM50326019
Synonyms:
(2R,5S,8S,11S,14S,17S)-1-((S)-2-((5R,8S,11S,14S,17S,20S)-1-amino-14-(2-carboxyethyl)-17-(carboxymethyl)-8-isobutyl-5-(mercaptomethyl)-11-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazahenicosan-20-ylcarbamoyl)pyrrolidin-1-yl)-5-(2-amino-2-oxoethyl)-17-((S)-2-((R)-2-((S)-2-aminopropanamido)-3-mercaptopropanamido)-3-hydroxypropanamido)-11-benzyl-8,14-bis(3-guanidinopropyl)-2-(mercaptomethyl)-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid | CHEMBL1240701
Type:
Small organic molecule
Emp. Form.:
C72H115N25O25S3
Mol. Mass.:
1827.031
SMILES:
[#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O |r|
Structure:
Search PDB for entries with ligand similarity: