UCSF

ZINC49898607

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 49 No

Popular Name: (1S)-1-[[2-[[(1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinol (1S)-1-[[2-[[(1S)-1-[(3-hydroxy-…

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Annotations

Vendors

    None

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) 5.25 11.17 -47.23 3 10 1 104 671.811 11 ↓
Mid Mid (pH 6-8) 5.25 8.87 -16.96 2 10 0 102 670.803 11 ↓
Mid Mid (pH 6-8) 5.25 12.97 -100.88 4 10 2 105 672.819 11 ↓

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 61 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 164 0.19 Functional ≤ 10μM

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