UCSF

ZINC53298479

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 41 No

Popular Name: N-(2-diethylaminoethyl)-3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol N-(2-diethylaminoethyl)-3-[2-[[2…

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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) 5.33 16.32 -55.54 4 10 1 110 569.612 13 ↓
Mid Mid (pH 6-8) 5.33 16.94 -82.93 5 10 2 112 570.62 13 ↓

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 46 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 46 0.25 Functional ≤ 10μM

Rings

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

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