UCSF

ZINC03882897

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 37 Yes

Popular Name: PYRONARIDINE TETRAPHOSPHATE PYRONARIDINE TETRAPHOSPHATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 74847-35-1 , 76748-86-2 , [76748-86-2]

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) 5.89 10.56 -92.66 4 7 2 76 520.077 7 ↓
Hi High (pH 8-9.5) 5.89 11.26 -34.85 3 7 1 79 519.069 7 ↓
Lo Low (pH 4.5-6) 5.89 10.95 -151.63 5 7 3 77 521.085 7 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antimalarial SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 8 0.31 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 5 0.31 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 8 0.31 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 4000 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 4000 0.20 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.8 0.34 Functional ≤ 10μM
Z102013 Z102013 Plasmodium Malariae 4.1 0.32 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 2.4 0.33 Functional ≤ 10μM

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

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