Reaction Details Report a problem with these data
Target
Kallikrein-1
Ligand
BDBM50396166
Substrate
n/a
Meas. Tech.
ChEMBL_862798 (CHEMBL2172818)
Ki
50±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-1
Synonyms:
KLK1 | KLK1_HUMAN | Kallikrein 1 | Kallikrein-1 | Kidney/pancreas/salivary gland kallikrein | Tissue kallikrein
Type:
Enzyme
Mol. Mass.:
28874.69
Organism:
Homo sapiens (Human)
Description:
P06870
Residue:
262
Sequence:
MWFLVLCLALSLGGTGAAPPIQSRIVGGWECEQHSQPWQAALYHFSTFQCGGILVHRQWVLTAAHCISDNYQLWLGRHNLFDDENTAQFVHVSESFPHPGFNMSLLENHTRQADEDYSHDLMLLRLTEPADTITDAVKVVELPTEEPEVGSTCLASGWGSIEPENFSFPDDLQCVDLKILPNDECKKAHVQKVTDFMLCVGHLEGGKDTCVGDSGGPLMCDGVLQGVTSWGYVPCGTPNKPSVAVRVLSYVKWIEDTIAENS
  
Inhibitor
Name:
BDBM50396166
Synonyms:
CHEMBL2171749
Type:
Small organic molecule
Emp. Form.:
C48H67N15O12
Mol. Mass.:
1046.1389
SMILES:
NCC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)CC1 |r,wU:38.39,11.19,wD:49.50,7.7,32.33,(6.39,-19.45,;7.72,-18.69,;7.73,-17.15,;6.4,-16.37,;6.4,-14.84,;7.73,-14.07,;7.72,-12.53,;9.06,-11.76,;9.05,-10.22,;7.72,-9.45,;6.39,-10.22,;7.72,-7.91,;9.05,-7.14,;10.38,-7.91,;10.38,-9.44,;11.71,-10.21,;13.04,-9.44,;13.04,-7.89,;11.7,-7.13,;6.38,-7.14,;6.38,-5.6,;7.71,-4.83,;5.04,-4.83,;3.71,-5.61,;2.37,-4.83,;2.37,-3.29,;3.7,-2.52,;5.04,-3.28,;6.37,-2.51,;10.39,-12.53,;10.39,-14.07,;11.72,-11.75,;13.06,-12.52,;13.06,-14.06,;14.39,-14.83,;14.39,-11.75,;14.39,-10.21,;15.72,-12.52,;17.06,-11.75,;17.06,-10.21,;18.4,-9.44,;18.4,-7.9,;19.73,-7.13,;19.73,-5.59,;18.4,-4.82,;21.06,-4.82,;18.4,-12.52,;18.4,-14.06,;19.73,-11.75,;21.06,-12.52,;21.06,-14.06,;22.4,-14.83,;22.4,-16.37,;21.06,-17.14,;23.73,-17.14,;22.4,-11.75,;22.4,-10.21,;23.73,-12.52,;25.06,-11.75,;26.39,-12.52,;27.73,-11.75,;29.06,-12.53,;30.39,-11.76,;31.72,-12.52,;31.72,-14.07,;30.39,-14.84,;29.05,-14.06,;27.71,-14.83,;26.38,-14.06,;27.71,-16.37,;33.06,-14.84,;33.06,-16.38,;34.4,-14.07,;9.07,-14.83,;9.06,-16.38,)|
Structure:
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