UCSF

ZINC58534291

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 40 No

Popular Name: (4R)-4-[acetoxy(dimethyl)dispiro[BLAH]yl]pentanoic (4R)-4-[acetoxy(dimethyl)dispiro…

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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) 7.35 15.18 -51.85 0 8 -1 103 561.736 6 ↓
Lo Low (pH 4.5-6) 7.35 13.21 -12.62 1 8 0 101 562.744 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 0.1 0.35 Functional ≤ 10μM

Rings

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

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