UCSF

ZINC64540874

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 43 No

Popular Name: benzyl-hydroxy-methyl-[2-(methylBLAHyl)-2-oxo-ethyl]BLAHdione benzyl-hydroxy-methyl-[2-(methyl…

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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) 2.43 12.29 -49.85 3 9 1 107 583.709 5 ↓
Mid Mid (pH 6-8) 2.43 10.43 -13.7 2 9 0 106 582.701 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.19 Functional ≤ 10μM

Rings

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

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