UCSF

ZINC13284968

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 15th, 2008 15 Yes

Popular Name: 2,4-Diamino-5-phenyl-6-methylpyrimidine; 2,4-Diamino-6-methyl-5-phenylpyrimidine; 2,4-Pyrimidinediamine, 6-methyl-5-phenyl-; 6-Methyl-5-phenyl-2,4-pyrimidinediamine; BRN 0012007; Iem 687; LS-135034; NSC 115191; Pyrimidine, 2,4-diamino-6-methyl-5-phenyl- 2,4-Diamino-5-phenyl-6-methylpyr…

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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) 1.59 4.88 -5.97 4 4 0 78 200.245 1 ↓
Mid Mid (pH 6-8) 1.59 1.53 -24.61 5 4 1 79 201.253 1 ↓

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 37 0.69 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7400 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 10.9 0.74 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 10.9 0.74 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7400 0.48 Functional ≤ 10μM

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

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