UCSF

ZINC49781889

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 40 Yes

Popular Name: (1S,5R,7S,8R)-2-hydroxy-8-methyl-1-[(2S)-2-methylbutanoyl]-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methy (1S,5R,7S,8R)-2-hydroxy-8-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) 8.34 19.11 -6.75 0 4 0 68 550.824 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 1400 0.20 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 2850 0.19 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1400 0.20 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 2850 0.19 ADME/T ≤ 10μM

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