UCSF

ZINC36124555

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 26 Yes

Popular Name: 4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]benzonitrile 4-[4-hydroxy-5-(2-isopropylpheny…

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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) 4.97 11.51 -47.6 0 4 -1 77 362.43 4 ↓
Lo Low (pH 4.5-6) 4.97 10.76 -21.96 1 4 0 74 363.438 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 205 0.36 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 205 0.36 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 205 0.36 Binding ≤ 10μM

Rings

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

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