Reaction Details Report a problem with these data
Target
Protease
Ligand
BDBM50520742
Substrate
n/a
Meas. Tech.
ChEMBL_1882113 (CHEMBL4383612)
Ki
0.140000±n/a nM
Citation
 Ghosh, AK; Jadhav, RD; Simpson, H; Kovela, S; Osswald, H; Agniswamy, J; Wang, YF; Hattori, SI; Weber, IT; Mitsuya, H Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands. Eur J Med Chem 160:171-182 (2018) [PubMed]  Article 
Target
Name:
Protease
Synonyms:
n/a
Type:
Enzyme
Mol. Mass.:
10904.79
Organism:
Human immunodeficiency virus 1 (HIV-1)
Description:
Q9YQ12
Residue:
99
Sequence:
PQITLWQRPFVTIKIEGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIVIEICGKKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Inhibitor
Name:
BDBM50520742
Synonyms:
CHEMBL4526105
Type:
Small organic molecule
Emp. Form.:
C37H49N3O8S
Mol. Mass.:
695.865
SMILES:
COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r|
Structure:
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