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Target
Serine protease HTRA1
Ligand
BDBM50614603
Substrate
n/a
Meas. Tech.
ChEMBL_2297932
IC50
20000±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:
BDBM50614603
Synonyms:
CHEMBL5286341
Type:
Small organic molecule
Emp. Form.:
C68H74N5O13P
Mol. Mass.:
1200.3146
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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 |r,wU:44.48,67.73,wD:4.3,59.65,(3.34,-5.03,;3.34,-3.49,;4.67,-2.72,;2,-2.72,;2,-1.18,;.67,-.41,;-.66,-1.18,;-.66,-2.72,;-2,-.41,;-3.33,-1.18,;-4.67,-.41,;-6,-1.18,;-7.33,-.41,;-8.67,-1.18,;-10,-.41,;-10,1.13,;-11.33,-1.18,;-11.33,-2.72,;-12.66,-3.49,;-14,-2.73,;-15.33,-3.5,;-15.33,-5.04,;-16.1,-2.16,;-14,-1.18,;-12.66,-.41,;-15.33,-.41,;-16.67,-1.18,;-16.67,-2.72,;-17.99,-3.5,;-19.34,-2.73,;-20.67,-3.5,;-19.34,-1.18,;-18,-.41,;-18,1.13,;-16.66,1.9,;-16.66,3.43,;-15.33,4.2,;-15.33,5.74,;-14,3.44,;-13.99,1.9,;-15.33,1.13,;3.34,-.41,;3.34,1.13,;4.67,-1.18,;6,-.41,;6,1.13,;7.34,1.9,;8.68,1.13,;10.01,1.9,;10,3.44,;11.34,4.21,;11.33,5.75,;10,6.51,;8.67,5.74,;8.67,4.21,;7.34,3.44,;7.34,-1.18,;7.34,-2.72,;8.67,-.41,;10,-1.18,;10,-2.72,;11.34,-3.49,;11.34,-5.03,;12.67,-2.72,;11.34,-.41,;11.34,1.13,;12.67,-1.18,;14.01,-.41,;14.01,1.13,;12.67,1.9,;15.34,1.9,;15.34,-1.18,;14.57,-2.52,;16.67,-.41,;18.01,-1.18,;19.34,-.41,;20.67,-1.18,;20.67,-2.72,;19.34,-3.49,;18.01,-2.73,;16.11,-2.52,;15.34,-3.85,;16.1,-5.18,;15.33,-6.51,;13.79,-6.51,;13.02,-5.18,;13.79,-3.85,)|
Structure:
Search PDB for entries with ligand similarity: