Reaction Details Report a problem with these data
Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM8531
Substrate
HIV-1 Protease substrate
Meas. Tech.
Protease Inhibition Assay
pH
5.5±n/a
Temperature
303.15±n/a K
IC50
20.5±n/a nM
Citation
 Smith, AB; Charnley, AK; Harada, H; Beiger, JJ; Cantin, LD; Kenesky, CS; Hirschmann, R; Munshi, S; Olsen, DB; Stahlhut, MW; Schleif, WA; Kuo, LC Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains. Bioorg Med Chem Lett 16:859-63 (2006) [PubMed]  Article 
Target
Name:
Dimer of Gag-Pol polyprotein [489-587]
Synonyms:
HIV-1 Protease
Type:
Protein Complex
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Gag-Pol polyprotein [489-587]
Synonyms:
HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10822.21
Organism:
Human immunodeficiency virus type 1
Description:
P12497[489-587]
Residue:
99
Sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Component 2
Name:
Gag-Pol polyprotein [489-587]
Synonyms:
HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10822.21
Organism:
Human immunodeficiency virus type 1
Description:
P12497[489-587]
Residue:
99
Sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Inhibitor
Name:
BDBM8531
Synonyms:
monopyrrolinone-based inhibitor (+)-18 | monopyrrolinone-based inhibitor 18 | tert-butyl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Type:
Small organic molecule
Emp. Form.:
C37H43N3O5
Mol. Mass.:
609.7544
SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2C[C@H](CC(N)=O)c3ccccc23)C1=O |r,c:29|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
HIV-1 Protease substrate
Synonyms:
HIV Protease Peptide Substrate
Type:
Peptide
Mol. Mass.:
4082.51
Organism:
n/a
Description:
n/a
Residue:
38
Sequence:
VALSERGLNASNETANAPHTHYLALANINEPRILEVAL