Reaction Details Report a problem with these data
Target
Protein Nef
Ligand
BDBM288121
Substrate
n/a
Meas. Tech.
Measurement of Antiviral (HIV-1) Activity
Temperature
298.15±n/a K
EC50
1.40±n/a nM
Comments
extracted
Citation
 Miyazaki, S; Isoshima, H; Oshita, K; Kawashita, S; Nagahashi, N; Terashita, M Substituted spiropyrido[1,2-a]pyrazine derivative and medicinal use thereof as HIV integrase inhibitor US Patent  US10087178 Publication Date 10/2/2018 
Target
Name:
Protein Nef
Synonyms:
3ORF | F-protein | HIV-1 Nef | NEF_HV1BR | Negative factor | Protein Nef | nef
Type:
C-terminal core protein
Mol. Mass.:
23340.47
Organism:
Human immunodeficiency virus type 1 (isolate BRU/LAI group M subtype B)
Description:
P03406
Residue:
206
Sequence:
MGGKWSKSSVVGWPTVRERMRRAEPAADGVGAASRDLEKHGAITSSNTAATNAACAWLEAQEEEEVGFPVTPQVPLRPMTYKAAVDLSHFLKEKGGLEGLIHSQRRQDILDLWIYHTQGYFPDWQNYTPGPGVRYPLTFGWCYKLVPVEPDKVEEANKGENTSLLHPVSLHGMDDPEREVLEWRFDSRLAFHHVARELHPEYFKNC
  
Inhibitor
Name:
BDBM288121
Synonyms:
Production of (E)-4-[7′-(3-chloro-2-fluorobenzylcarbamoyl)-cis-3-(methoxymethyl)-2′-methyl-1′,8′-dioxo-1′,2′,3′,8′-tetrahydrospiro[cyclobutane-1,4′-pyrido[1,2-a]pyrazin]-9′-yloxy]-4-oxobut-2-enoic acid | US10087178, Example 39
Type:
Small organic molecule
Emp. Form.:
C26H25ClFN3O8
Mol. Mass.:
561.943
SMILES:
COC[C@H]1C[C@@]2(C1)CN(C)C(=O)c1c(OC(=O)\C=C\C(O)=O)c(=O)c(cn21)C(=O)NCc1cccc(Cl)c1F |r,wU:5.5,wD:3.2,(10.06,-11.91,;8.72,-12.68,;7.39,-11.91,;7.39,-10.37,;8.48,-9.28,;7.39,-8.19,;6.3,-9.28,;8.72,-7.42,;8.72,-5.88,;10.06,-5.11,;7.39,-5.11,;7.39,-3.57,;6.05,-5.88,;4.72,-5.11,;4.72,-3.57,;3.39,-2.8,;3.39,-1.26,;2.05,-3.57,;.72,-2.8,;-.61,-3.57,;-1.95,-2.8,;-.61,-5.11,;3.39,-5.88,;2.05,-5.11,;3.39,-7.42,;4.72,-8.19,;6.05,-7.42,;2.05,-8.19,;2.05,-9.73,;.72,-7.42,;-.61,-8.19,;-1.95,-7.42,;-1.95,-5.88,;-3.28,-5.11,;-4.61,-5.88,;-4.61,-7.42,;-5.95,-8.19,;-3.28,-8.19,;-3.28,-9.73,)|
Structure:
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