Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50326020
Substrate
n/a
Meas. Tech.
ChEMBL_655590 (CHEMBL1244634)
IC50
>10000±n/a nM
Citation
 Heinis, C; Rutherford, T; Freund, S; Winter, G Phage-encoded combinatorial chemical libraries based on bicyclic peptides. Nat Chem Biol 5:502-7 (2009) [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:
BDBM50326020
Synonyms:
(2R,3S,6S,9S,12S,15S,18R,21S,27S)-6-((1H-indol-3-yl)methyl)-9-(2-amino-2-oxoethyl)-3-((S)-2-((R)-1-(2-amino-2-oxoethylamino)-3-mercapto-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-27-((5S,11R,14R)-14-amino-5-((S)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecanamido)-15,21-bis(3-guanidinopropyl)-2-hydroxy-12-isopropyl-18-(mercaptomethyl)-5,8,11,14,17,20,23,26-octaoxo-4,7,10,13,16,19,22,25-octaazatriacontan-30-oic acid | CHEMBL1240700
Type:
Small organic molecule
Emp. Form.:
C70H112N26O22S3
Mol. Mass.:
1765.994
SMILES:
CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O |r,wU:39.44,52.52,3.3,60.62,83.82,66.67,24.31,wD:107.110,18.20,7.14,75.74,69.70,97.98,98.101,111.113,(31.86,-9.36,;30.53,-10.14,;29.2,-9.37,;30.53,-11.67,;29.2,-12.44,;27.87,-11.66,;27.87,-10.12,;26.54,-12.43,;26.54,-13.97,;27.87,-14.74,;27.88,-16.28,;29.2,-17.07,;29.24,-18.61,;27.87,-19.38,;30.54,-19.37,;25.2,-11.67,;23.87,-10.89,;23.87,-9.35,;22.53,-11.66,;22.53,-13.2,;21.2,-13.97,;21.19,-10.9,;19.86,-11.68,;19.86,-13.22,;18.52,-10.91,;18.52,-9.37,;17.19,-8.6,;17.19,-7.06,;15.85,-6.29,;15.85,-4.75,;17.18,-3.98,;14.51,-3.97,;17.18,-11.67,;15.85,-10.9,;15.85,-9.35,;14.51,-11.67,;13.17,-10.91,;11.84,-11.67,;11.84,-13.21,;10.5,-10.9,;10.51,-9.36,;9.17,-8.6,;9.17,-7.05,;10.48,-6.3,;7.83,-6.29,;9.18,-11.68,;7.86,-10.89,;7.87,-9.35,;6.53,-11.67,;5.2,-10.89,;3.87,-11.67,;3.87,-13.21,;2.53,-10.91,;1.2,-11.69,;-.12,-10.9,;-.13,-9.36,;-1.46,-11.67,;-2.8,-10.9,;-4.13,-11.67,;-4.14,-13.21,;-5.47,-10.9,;-5.46,-9.36,;-4.14,-8.59,;-6.8,-11.68,;-8.13,-10.91,;-8.13,-9.37,;-9.47,-11.68,;-9.46,-13.22,;-10.8,-10.92,;2.53,-9.36,;1.19,-8.61,;3.85,-8.6,;31.86,-12.44,;31.87,-13.98,;33.19,-11.66,;34.53,-12.44,;34.53,-13.97,;35.86,-14.74,;37.19,-13.97,;35.86,-16.28,;35.86,-11.66,;35.85,-10.12,;37.2,-12.43,;38.53,-11.67,;38.53,-10.13,;39.75,-9.19,;41.02,-10.06,;42.23,-9.11,;41.7,-7.66,;42.41,-6.3,;41.59,-5,;40.06,-5.06,;39.34,-6.42,;40.17,-7.72,;39.86,-12.43,;39.86,-13.97,;41.19,-11.65,;42.52,-12.42,;42.53,-13.97,;41.19,-14.74,;43.85,-14.73,;43.86,-11.65,;43.85,-10.11,;45.11,-12.56,;45.11,-14.11,;46.58,-14.56,;47.47,-13.32,;46.56,-12.07,;47.25,-10.7,;46.41,-9.41,;48.79,-10.6,;49.64,-11.89,;48.88,-13.22,;49.65,-14.55,;51.17,-11.88,;51.93,-10.54,;51.95,-13.21,;53.49,-13.21,;54.27,-14.54,;55.8,-14.53,;53.5,-15.88,)|
Structure:
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