UCSF

ZINC00010466

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 25 Yes

Popular Name: 2,4-Diamino-5-(3-methoxy-4-benzyloxybenzyl)pyrimidine; 2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-; 5-((3-Methoxy-4-(phenylmethoxy)phenyl)methyl)-2,4-pyrimidinediamine; LS-135008 2,4-Diamino-5-(3-methoxy-4-benzy…

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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 -2.47 -12.75 4 6 0 96 336.395 6 ↓
Mid Mid (pH 6-8) 2.61 -2.26 -39.57 5 6 1 97 337.403 6 ↓

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 61 0.40 Binding ≤ 10μM
DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.34 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 5000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 2.2 0.48 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 1375.7 0.33 Binding ≤ 10μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 190 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 4700 0.30 Functional ≤ 10μM

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