UCSF

ZINC53314182

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 37 Yes

Popular Name: 6-(2-diethylaminoethyloxy)-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one 6-(2-diethylaminoethyloxy)-1,3-d…

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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) 7.41 12.37 -44.61 3 7 1 94 510.651 11 ↓
Hi High (pH 8-9.5) 7.41 9.86 -10.81 2 7 0 92 509.643 11 ↓

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 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1000 0.23 Functional ≤ 10μM

Rings

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

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