Reaction Details Report a problem with these data
Target
Plasma kallikrein
Ligand
BDBM50326042
Substrate
n/a
Meas. Tech.
ChEMBL_655590 (CHEMBL1244634)
IC50
1500±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:
BDBM50326042
Synonyms:
CHEMBL1240595
Type:
Small organic molecule
Emp. Form.:
C84H120N26O23S4
Mol. Mass.:
1990.272
SMILES:
CSCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)c3 |r,wU:8.8,89.93,95.99,117.122,14.14,81.85,4.3,53.56,128.133,106.110,75.80,71.75,wD:28.34,45.62,35.140,(16.59,-5.46,;15.87,-4.08,;16.7,-2.77,;15.98,-1.39,;14.42,-1.34,;13.68,.02,;14.53,1.3,;16.07,1.25,;13.82,2.67,;14.64,3.96,;16.12,3.88,;12.28,2.71,;11.58,4.09,;12.41,5.38,;10.06,4.15,;10.1,5.7,;11.41,6.54,;12.87,6.02,;13.79,7.25,;12.93,8.53,;13.3,10.04,;12.17,11.11,;10.69,10.66,;10.32,9.16,;11.44,8.1,;8.52,4.19,;7.75,2.86,;6.22,2.89,;8.48,1.52,;10.09,1.46,;10.38,.29,;8.96,-.36,;7.79,.63,;6.01,.37,;6.05,1.9,;4.89,-.35,;4.89,-2.04,;4.1,-3.62,;3.33,-4.95,;1.8,-4.96,;1.04,-6.29,;-.49,-6.29,;.33,-8.23,;2.73,-7.61,;3.57,-6.04,;4.26,-7.62,;5.57,-7.5,;6.56,-6.32,;7.63,-7.4,;7.38,-5.02,;8.92,-5.11,;9.73,-3.8,;9.02,-2.44,;11.25,-3.86,;11.98,-5.24,;11.15,-6.55,;12.06,-2.55,;13.6,-2.63,;14.31,-3.98,;3.71,-9.14,;2.19,-9.41,;4.7,-10.32,;4.18,-11.77,;2.66,-12.04,;1.67,-10.86,;2.14,-13.48,;-1.26,-4.97,;-.49,-3.66,;-.46,-2.13,;-1.8,-1.39,;-1.83,.14,;-3.17,.87,;-3.29,2.41,;-1.97,3.2,;-.63,2.46,;-2.01,4.73,;-.7,5.52,;-3.42,5.44,;-4.48,.09,;-4.44,-1.45,;-5.83,.83,;-7.14,.02,;-7.1,-1.53,;-8.43,-2.33,;-9.88,-1.6,;-8.4,-3.89,;-8.47,.75,;-9.78,-.04,;-8.49,2.29,;-9.84,3.03,;-11.17,2.22,;-12.61,2.95,;-9.88,4.55,;-11.22,5.29,;-8.56,5.35,;-8.61,6.89,;-9.96,7.63,;-11.29,6.83,;-12.66,7.58,;-13.98,6.79,;-15.29,7.6,;-16.7,6.77,;-15.4,9.11,;-7.3,7.67,;-7.32,9.2,;-5.95,6.92,;-4.64,7.73,;-5.46,9.03,;-4.74,10.4,;-3.19,10.46,;-2.46,11.84,;-3.29,13.15,;-4.86,13.08,;-5.57,11.71,;-3.11,7.79,;-2.4,9.14,;-2.31,6.48,;-.77,6.56,;-.76,8.11,;.58,8.88,;.59,10.44,;1.93,11.21,;1.99,12.74,;3.29,13.47,;.6,13.48,;.59,5.85,;1.88,6.66,;.64,4.31,;2.01,3.61,;2.7,4.97,;4.26,5.05,;5.06,3.72,;4.96,6.43,;2.83,2.32,;4.37,2.4,;2.06,.95,;1.03,-3.64,)|
Structure:
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