UCSF

ZINC36124557

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 25 Yes

Popular Name: 4-hydroxy-6-(3-hydroxyphenyl)-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 4-hydroxy-6-(3-hydroxyphenyl)-3-…

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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) 4.72 8.26 -51.43 1 4 -1 73 353.419 4 ↓
Lo Low (pH 4.5-6) 4.72 7.53 -21.27 2 4 0 71 354.427 4 ↓

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 89 0.39 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 89 0.39 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 89 0.39 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.