Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM335820
Substrate
n/a
Meas. Tech.
Enzyme Inhibition Assay
Ki
4.18±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:
BDBM335820
Synonyms:
4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triazole-4-carbonyl)-5-(1,1- dioxidothiomorpholino)- 1,2,3,4- tetrahydroisoquinoline-1- carboxamido)benzoic acid, TFA salt | US9738655, Example 73
Type:
Small organic molecule
Emp. Form.:
C30H26ClFN6O6S
Mol. Mass.:
653.08
SMILES:
OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCS(=O)(=O)CC2)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Structure:
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