UCSF

ZINC58541817

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 41 No

Popular Name: (1R,6S,7R,8aS)-7'-[(2R)-1-methylpyrrolidin-2-yl]-7-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]in (1R,6S,7R,8aS)-7'-[(2R)-1-methyl…

Find On: PubMed — Wikipedia — Google

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) 5.91 15.19 -154.56 6 6 3 61 554.803 4 ↓
Hi High (pH 8-9.5) 5.91 12.15 -34.03 4 6 1 59 552.787 4 ↓
Mid Mid (pH 6-8) 5.91 14.23 -79.93 5 6 2 60 553.795 4 ↓

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 3000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 3000 0.19 Functional ≤ 10μM

Rings

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

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