UCSF

ZINC44306527

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 24th, 2010 46 No

Popular Name: (1S)-1-[[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methox (1S)-1-[[3-[4-[[(1S)-6,7-dimetho…

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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) 5.98 16.08 -99.66 3 8 2 75 626.794 10 ↓
Hi High (pH 8-9.5) 5.98 12.87 -16.45 1 8 0 73 624.778 10 ↓
Mid Mid (pH 6-8) 5.98 14.36 -54.13 2 8 1 74 625.786 10 ↓
Mid Mid (pH 6-8) 5.98 14.58 -53.73 2 8 1 74 625.786 10 ↓

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 47 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 135 0.21 Functional ≤ 10μM

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