Reaction Details Report a problem with these data
Target
Serine protease hepsin
Ligand
BDBM50512103
Substrate
n/a
Meas. Tech.
ChEMBL_1847488 (CHEMBL4348029)
Ki
0.670000±n/a nM
Citation
 de Siqueira, LRP; de Moraes Gomes, PAT; de Lima Ferreira, LP; de Melo Ręgo, MJB; Leite, ACL Multi-target compounds acting in cancer progression: Focus on thiosemicarbazone, thiazole and thiazolidinone analogues. Eur J Med Chem 170:237-260 (2019) [PubMed]  Article 
Target
Name:
Serine protease hepsin
Synonyms:
HEPS_HUMAN | HPN | Hepsin | Serine protease hepsin | TMPRSS1 | Transmembrane protease serine 11E | Transmembrane protease, serine 1
Type:
Enzyme
Mol. Mass.:
45016.98
Organism:
Homo sapiens (Human)
Description:
Human deglycosylated hepsin was expressed in Pichia pastoris.
Residue:
417
Sequence:
MAQKEGGRTVPCCSRPKVAALTAGTLLLLTAIGAASWAIVAVLLRSDQEPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGANGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQDCGRRKLPVDRIVGGRDTSLGRWPWQVSLRYDGAHLCGGSLLSGDWVLTAAHCFPERNRVLSRWRVFAGAVAQASPHGLQLGVQAVVYHGGYLPFRDPNSEENSNDIALVHLSSPLPLTEYIQPVCLPAAGQALVDGKICTVTGWGNTQYYGQQAGVLQEARVPIISNDVCNGADFYGNQIKPKMFCAGYPEGGIDACQGDSGGPFVCEDSISRTPRWRLCGIVSWGTGCALAQKPGVYTKVSDFREWIFQAIKTHSEASGMVTQL
  
Inhibitor
Name:
BDBM50512103
Synonyms:
CHEMBL4464524
Type:
Small organic molecule
Emp. Form.:
C42H61N13O8S
Mol. Mass.:
908.081
SMILES:
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NCc1ccc(cc1)C(O)=O |r|
Structure:
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