Reaction Details Report a problem with these data
Target
Protease
Ligand
BDBM50528147
Substrate
n/a
Meas. Tech.
ChEMBL_1904492 (CHEMBL4406714)
Ki
0.002000±n/a nM
Citation
Ghosh, AK; Kovela, S; Osswald, HL; Amano, M; Aoki, M; Agniswamy, J; Wang, YF; Weber, IT; Mitsuya, H Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J Med Chem 63:4867-4879 (2020) [PubMed] Article
More Info.:
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:
BDBM50528147
Synonyms:
CHEMBL4514504
Type:
Small organic molecule
Emp. Form.:
C33H42N4O7S2
Mol. Mass.:
670.839
SMILES:
[H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|