Reaction Details Report a problem with these data
Target
Serine protease HTRA1
Ligand
BDBM50614600
Substrate
n/a
Meas. Tech.
ChEMBL_2297932
IC50
2000±n/a nM
Citation
 Song, D; Lee, JY; Park, EC; Choi, NE; Nam, HY; Seo, J; Lee, J Structure-activity relationship analysis of activity-based probes targeting HTRA family of serine proteases. Bioorg Med Chem Lett 87:0 (2023) [PubMed] 
Target
Name:
Serine protease HTRA1
Synonyms:
HTRA | HTRA1 | HTRA1_HUMAN | PRSS11
Type:
Protein
Mol. Mass.:
51293.95
Organism:
Homo sapiens (Human)
Description:
Q92743
Residue:
480
Sequence:
MQIPRAALLPLLLLLLAAPASAQLSRAGRSAPLAAGCPDRCEPARCPPQPEHCEGGRARDACGCCEVCGAPEGAACGLQEGPCGEGLQCVVPFGVPASATVRRRAQAGLCVCASSEPVCGSDANTYANLCQLRAASRRSERLHRPPVIVLQRGACGQGQEDPNSLRHKYNFIADVVEKIAPAVVHIELFRKLPFSKREVPVASGSGFIVSEDGLIVTNAHVVTNKHRVKVELKNGATYEAKIKDVDEKADIALIKIDHQGKLPVLLLGRSSELRPGEFVVAIGSPFSLQNTVTTGIVSTTQRGGKELGLRNSDMDYIQTDAIINYGNSGGPLVNLDGEVIGINTLKVTAGISFAIPSDKIKKFLTESHDRQAKGKAITKKKYIGIRMMSLTSSKAKELKDRHRDFPDVISGAYIIEVIPDTPAEAGGLKENDVIISINGQSVVSANDVSDVIKRESTLNMVVRRGNEDIMITVIPEEIDP
  
Inhibitor
Name:
BDBM50614600
Synonyms:
CHEMBL5274566
Type:
Small organic molecule
Emp. Form.:
C64H72N5O13P
Mol. Mass.:
1150.2559
SMILES:
CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 |r,wU:44.48,63.68,wD:4.3,55.60,(3.34,-4.65,;3.34,-3.11,;4.67,-2.34,;2,-2.34,;2,-.8,;.67,-.03,;-.66,-.8,;-.66,-2.34,;-2,-.03,;-3.33,-.8,;-4.67,-.03,;-6,-.8,;-7.33,-.03,;-8.67,-.8,;-10,-.03,;-10,1.51,;-11.33,-.8,;-11.33,-2.34,;-12.66,-3.11,;-14,-2.34,;-15.33,-3.11,;-15.33,-4.65,;-16.1,-1.78,;-14,-.8,;-12.66,-.03,;-15.33,-.03,;-16.67,-.8,;-16.67,-2.34,;-17.99,-3.11,;-19.34,-2.35,;-20.67,-3.12,;-19.34,-.8,;-18,-.02,;-18,1.52,;-16.66,2.28,;-16.66,3.82,;-15.33,4.59,;-15.33,6.13,;-14,3.82,;-13.99,2.28,;-15.33,1.51,;3.34,-.03,;3.34,1.51,;4.67,-.8,;6,-.03,;6,1.51,;7.34,2.28,;7.34,3.82,;8.67,4.59,;10,3.82,;10,2.29,;8.68,1.51,;7.34,-.8,;7.34,-2.34,;8.67,-.03,;10,-.8,;10,-2.34,;11.34,-3.11,;11.34,-4.65,;12.67,-2.34,;11.34,-.03,;11.34,1.51,;12.67,-.8,;14.01,-.03,;14.01,1.51,;12.67,2.28,;15.34,2.28,;15.34,-.8,;14.57,-2.13,;16.67,-.03,;18.01,-.8,;19.34,-.03,;20.67,-.8,;20.67,-2.34,;19.34,-3.1,;18.01,-2.34,;16.11,-2.13,;15.34,-3.46,;16.1,-4.8,;15.33,-6.13,;13.79,-6.13,;13.02,-4.8,;13.79,-3.46,)|
Structure:
Search PDB for entries with ligand similarity: