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Target
Plasma kallikrein
Ligand
BDBM416752
Substrate
n/a
Meas. Tech.
ChEMBL_2134840 (CHEMBL4844450)
IC50
1280±n/a nM
Citation
 Kotian, PL; Wu, M; Vadlakonda, S; Chintareddy, V; Lu, P; Juarez, L; Kellogg-Yelder, D; Chen, X; Muppa, S; Chambers-Wilson, R; Davis Parker, C; Williams, J; Polach, KJ; Zhang, W; Raman, K; Babu, YS Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE). J Med Chem 64:12453-12468 (2021) [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:
BDBM416752
Synonyms:
1-(3-(aminomethyl)phenyl)-N-(5-(ethoxy(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | US10329260, Compound 25b | US10633345, Compound 25b | US10689346, Compound 25b | US11203574, Compound 25b | US11230530, Compound 25b | US11685721, Compound 25b | US11708332, Compound 25b
Type:
Small organic molecule
Emp. Form.:
C27H24F4N4O2
Mol. Mass.:
512.4987
SMILES:
CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Structure:
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