Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM417031
Substrate
n/a
Meas. Tech.
ChEMBL_2262413 (CHEMBL5217424)
IC50
1.20±n/a nM
Citation
 Zhang, W; Vadlakonda, S; Wu, M; Chintareddy, V; Vogeti, LN; Juarez, L; Muppa, S; Parker, C; Kellogg-Yelder, D; Williams, J; Polach, K; Chen, X; Raman, K; Babu, YS; Kotian, P Discovery and optimization of orally bioavailable and potent plasma Kallikrein inhibitors bearing a quaternary carbon. Bioorg Med Chem 73:0 (2022) [PubMed] 
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:
BDBM417031
Synonyms:
(+)-N-(5-(1-amino-3-cyclopropyl-1-(2-methylpyridin-4-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | US10329260, Compound 266j | US10633345, Compound 266j | US10689346, Compound 266j | US11203574, Compound 266j | US11230530, Compound 266j | US11685721, Compound 266j | US11708332, Compound 266j
Type:
Small organic molecule
Emp. Form.:
C30H30F4N6O
Mol. Mass.:
566.5924
SMILES:
Cc1cc(ccn1)C(N)(CCC1CC1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Structure:
Search PDB for entries with ligand similarity: