Reaction Details Report a problem with these data
Target
Kallikrein-2
Ligand
BDBM50396163
Substrate
n/a
Meas. Tech.
ChEMBL_862797 (CHEMBL2172817)
Ki
1410±n/a nM
Citation
 Caliendo, G; Santagada, V; Perissutti, E; Severino, B; Fiorino, F; Frecentese, F; Juliano, L Kallikrein protease activated receptor (PAR) axis: an attractive target for drug development. J Med Chem 55:6669-86 (2012) [PubMed]  Article 
Target
Name:
Kallikrein-2
Synonyms:
Glandular kallikrein-1 | KLK2 | KLK2_HUMAN | Kallikrein 2 | Kallikrein-2 | Tissue kallikrein-2 | hGK-1
Type:
PROTEIN
Mol. Mass.:
28673.68
Organism:
Homo sapiens (Human)
Description:
ChEMBL_862797
Residue:
261
Sequence:
MWDLVLSIALSVGCTGAVPLIQSRIVGGWECEKHSQPWQVAVYSHGWAHCGGVLVHPQWVLTAAHCLKKNSQVWLGRHNLFEPEDTGQRVPVSHSFPHPLYNMSLLKHQSLRPDEDSSHDLMLLRLSEPAKITDVVKVLGLPTQEPALGTTCYASGWGSIEPEEFLRPRSLQCVSLHLLSNDMCARAYSEKVTEFMLCAGLWTGGKDTCGGDSGGPLVCNGVLQGITSWGPEPCALPEKPAVYTKVVHYRKWIKDTIAANP
  
Inhibitor
Name:
BDBM50396163
Synonyms:
CHEMBL2171880
Type:
Small organic molecule
Emp. Form.:
C59H82N16O11
Mol. Mass.:
1191.383
SMILES:
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(O)=O |r,wU:38.40,16.24,3.3,58.60,77.82,wD:27.35,7.12,44.44,72.77,(20.21,-46.05,;18.87,-46.82,;17.54,-46.05,;18.87,-48.35,;17.54,-49.12,;16.21,-48.35,;16.21,-46.81,;14.88,-49.12,;14.88,-50.66,;16.21,-51.43,;16.21,-52.97,;17.54,-53.74,;17.54,-55.29,;13.54,-48.35,;12.21,-49.12,;12.21,-50.66,;10.87,-48.35,;10.87,-46.81,;12.21,-46.04,;13.54,-46.81,;14.88,-46.04,;14.88,-44.5,;13.55,-43.73,;12.21,-44.5,;9.54,-49.11,;8.21,-48.34,;8.21,-46.81,;6.87,-49.11,;6.87,-50.65,;8.21,-51.42,;8.21,-52.97,;9.53,-53.73,;9.53,-55.28,;8.2,-56.05,;10.86,-56.05,;5.54,-48.34,;4.21,-49.11,;4.21,-50.65,;2.87,-48.34,;2.87,-46.8,;1.54,-49.11,;20.21,-49.13,;20.21,-50.67,;21.55,-48.36,;22.88,-49.13,;22.88,-50.68,;24.21,-51.44,;25.62,-50.82,;26.65,-51.97,;25.87,-53.3,;26.34,-54.77,;25.32,-55.91,;23.81,-55.58,;23.34,-54.12,;24.36,-52.98,;24.21,-48.36,;24.21,-46.82,;25.54,-49.14,;26.88,-48.36,;26.88,-46.83,;28.22,-46.05,;29.62,-46.69,;30.65,-45.54,;29.89,-44.21,;30.36,-42.75,;29.33,-41.6,;27.82,-41.92,;27.35,-43.39,;28.38,-44.53,;28.22,-49.13,;28.22,-50.68,;29.55,-48.37,;30.88,-49.14,;30.88,-50.68,;32.21,-48.37,;32.21,-46.84,;33.55,-49.14,;34.88,-48.38,;34.88,-46.84,;36.22,-49.15,;36.22,-50.69,;37.54,-48.38,;38.88,-49.15,;40.21,-48.38,;41.55,-49.15,;40.21,-46.84,)|
Structure:
Search PDB for entries with ligand similarity: