UCSF

ZINC28768986

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 33 No

Popular Name: (3aR,6S,6aS)-1,3-bis[(3-bromophenyl)methyl]-6-(5-hydroxypentyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno (3aR,6S,6aS)-1,3-bis[(3-bromophe…

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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) 4.61 9.51 -30.79 1 6 0 78 600.373 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 6900 0.22 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 6900 0.22 Binding ≤ 10μM

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