Reaction Details Report a problem with these data
Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM7021
Substrate
Fluorescent peptide substrate
Meas. Tech.
Protease Inhibition Assay
pH
5.5±n/a
Temperature
310.15±n/a K
Ki
0.11±n/a nM
Citation
 Nugiel, DA; Jacobs, K; Cornelius, L; Chang, CH; Jadhav, PK; Holler, ER; Klabe, RM; Bacheler, LT; Cordova, B; Garber, S; Reid, C; Logue, KA; Gorey-Feret, LJ; Lam, GN; Erickson-Viitanen, S; Seitz, SP Improved P1/P1' substituents for cyclic urea based HIV-1 protease inhibitors: synthesis, structure-activity relationship, and X-ray crystal structure analysis. J Med Chem 40:1465-74 (1997) [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:
BDBM7021
Synonyms:
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-3-{[3-(methylamino)phenyl]methyl}-1,3-diazepan-2-one | (4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1-((3-aminophenyl)methyl)-3-((3-(methylamino)phenyl)methyl)-4,7-bis((3,4-(ethylenedioxy)phenyl)methyl)-2H-1,3-diazapin-2-one | Cyclic Urea Based HIV-1 Protease Inhibitor 17
Type:
Small organic molecule
Emp. Form.:
C38H42N4O7
Mol. Mass.:
666.7627
SMILES:
CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Fluorescent peptide substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
4608.75
Organism:
n/a
Description:
n/a
Residue:
42
Sequence:
AMINENYLALATHRHISGLNVALTYRPHENVALARGLYSALA