UCSF

ZINC33368634

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 7th, 2009 23 No

Popular Name: (4bS,8aS)-1-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione (4bS,8aS)-1-hydroxy-2-isopropyl-…

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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) 4.53 9.52 -39.45 0 3 -1 57 313.417 1 ↓
Lo Low (pH 4.5-6) 4.53 8.34 -14.45 1 3 0 54 314.425 1 ↓

Vendor Notes

Note Type Comments Provided By
mp 167 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 5550 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100499 Z100499 SARS Coronavirus 5550 0.32 Functional ≤ 10μM

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

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