Reaction Details Report a problem with these data
Target
Protease
Ligand
BDBM50455630
Substrate
n/a
Meas. Tech.
ChEMBL_1754837 (CHEMBL4189597)
EC50
5.3±n/a nM
Citation
 Subbaiah, MAM; Meanwell, NA; Kadow, JF; Subramani, L; Annadurai, M; Ramar, T; Desai, SD; Sinha, S; Subramanian, M; Mandlekar, S; Sridhar, S; Padmanabhan, S; Bhutani, P; Arla, R; Jenkins, SM; Krystal, MR; Wang, C; Sarabu, R Coupling of an Acyl Migration Prodrug Strategy with Bio-activation To Improve Oral Delivery of the HIV-1 Protease Inhibitor Atazanavir. J Med Chem 61:4176-4188 (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:
BDBM50455630
Synonyms:
CHEMBL4216648
Type:
Small organic molecule
Emp. Form.:
C48H71Cl2N7O11
Mol. Mass.:
993.024
SMILES:
Cl.Cl.COC(=O)N[C@H](C(=O)NN(C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r|
Structure:
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