Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM336072
Substrate
n/a
Meas. Tech.
Enzyme Inhibition Assay
Ki
2.44±n/a nM
Citation
 Pinto, DJ; Clarke, CG; Smith, II, LM; Orwat, MJ; Jeon, Y; Corte, JR Tetrahydroisoquinolines containing substituted azoles as factor XIa inhibitors US Patent  US9738655 Publication Date 8/22/2017 
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:
BDBM336072
Synonyms:
4-((S)-2-((R)-3-(3-chloro-2- fluorophenyl)-4,5- dihydroisoxazole-5-carbonyl)-5- morpholino-1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, TFA salt | US9738655, Example 295
Type:
Small organic molecule
Emp. Form.:
C31H28ClFN4O6
Mol. Mass.:
607.029
SMILES:
OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3N2CCOCC2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1 |r,c:33|
Structure:
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