Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM416775
Substrate
n/a
Meas. Tech.
ChEMBL_2262413 (CHEMBL5217424)
IC50
38±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:
BDBM416775
Synonyms:
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | US10329260, Compound 18k | US10633345, Compound 74a | US10689346, Compound 165e | US11203574, Compound 165e | US11230530, Compound 165e | US11685721, Compound 18k | US11708332, Compound 18k
Type:
Small organic molecule
Emp. Form.:
C29H27F3N4O2
Mol. Mass.:
520.5455
SMILES:
NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccc1)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: