UCSF

ZINC13831150

Annotations

Vendors

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) 8.93 17.63 -43.36 2 2 1 25 529.959 10
Ref Reference (pH 7) 8.93 17.63 -43.45 2 2 1 25 529.959 10

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.09e-05 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Indications antimalarial KeyOrganics Bioactives
biological_use Antimalarial agent IBScreen Bioactives
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID WO1999067197A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8128 0.20 Binding ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 38 0.30 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 99 0.28 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 8100 0.20 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.19 0.39 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 0.31 0.38 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 14.6 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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

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