UCSF

ZINC13472712

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 17 Yes

Popular Name: 6-ethyl-5-(p-tolyl)pyrimidine-2,4-diamine 6-ethyl-5-(p-tolyl)pyrimidine-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) 2.61 6.24 -5.69 4 4 0 78 228.299 2 ↓
Mid Mid (pH 6-8) 2.61 6.54 -25.84 5 4 1 79 229.307 2 ↓
Mid Mid (pH 6-8) 2.61 2.88 -24.32 5 4 1 79 229.307 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 88 0.58 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 0.4 0.77 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 0.4 0.77 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 100 0.58 Functional ≤ 10μM

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