UCSF

ZINC53297954

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 39 Yes

Popular Name: 6-[(2S)-3-(diethylamino)-2-hydroxy-propoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanth 6-[(2S)-3-(diethylamino)-2-hydro…

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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) 6.77 10.26 -48.35 4 8 1 114 540.677 12 ↓
Hi High (pH 8-9.5) 6.77 10.57 -70.26 3 8 0 117 539.669 12 ↓
Hi High (pH 8-9.5) 6.77 11.24 -81.08 3 8 0 117 539.669 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 1000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1000 0.22 Functional ≤ 10μM

Rings

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

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