UCSF

ZINC14946621

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 42 No

Popular Name: (2R,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol (2R,3S,4S,5R)-1,6-dibenzyloxy-2,…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 12.96 -12.47 2 6 0 77 578.652 17 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000066524A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3700 0.18 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )