UCSF

ZINC01915505

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 22 No

Popular Name: 3-Methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6(3H,7H)-dione 3-Methyl-1-(5-oxohexyl)-7-propyl…

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CAS Number: 55242-55-2

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) 1.53 9.8 -14.83 0 7 0 79 306.366 7 ↓

Vendor Notes

Note Type Comments Provided By
therap PDE inhibitor, bronchodilator, vasodilator MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM

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