Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50060704
Substrate
n/a
Meas. Tech.
ChEMBL_92238 (CHEMBL703583)
Ki
775000±n/a nM
Citation
Tucker, TJ; Lumma, WC; Lewis, SD; Gardell, SJ; Lucas, BJ; Sisko, JT; Lynch, JJ; Lyle, EA; Baskin, EP; Woltmann, RF; Appleby, SD; Chen, IW; Dancheck, KB; Naylor-Olsen, AM; Krueger, JA; Cooper, CM; Vacca, JP Synthesis of a series of potent and orally bioavailable thrombin inhibitors that utilize 3,3-disubstituted propionic acid derivatives in the P3 position. J Med Chem 40:3687-93 (1997) [PubMed] Article
More Info.:
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:
BDBM50060704
Synonyms:
(S)-1-(2-5H-Dibenzo[a,d]cyclohepten-5-yl-acetyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide; hydrochloride | CHEMBL555753
Type:
Small organic molecule
Emp. Form.:
C29H35N3O2
Mol. Mass.:
457.6071
SMILES:
NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc23)CC1 |wU:9.8,c:26,(10.27,-10.54,;9.32,-9.36,;8.93,-8.11,;9.57,-6.52,;8.23,-5.75,;6.86,-5.12,;6.7,-3.58,;5.27,-2.98,;4.05,-3.87,;5.12,-1.45,;6.29,-.43,;5.65,.98,;4.15,.82,;3.83,-.68,;2.42,-1.29,;2.27,-2.82,;1.18,-.39,;1.18,1.14,;-.35,1.17,;-.93,-.27,;-2.46,-.49,;-3.41,.72,;-2.84,2.16,;-1.31,2.38,;-.96,3.88,;.45,4.52,;1.82,3.82,;2.94,4.87,;4.4,4.42,;4.75,2.92,;3.61,1.87,;2.14,2.32,;8.65,-6.9,;8.01,-8.59,)|