UCSF

ZINC05884512

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2006 20 Yes

Popular Name: 2,4-Diamino-5-(3-methoxy-4-ethoxybenzyl)pyrimidine; 2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-; 5-((4-Ethoxy-3-methoxyphenyl)methyl)-2,4-pyrimidinediamine; LS-135004 2,4-Diamino-5-(3-methoxy-4-ethox…

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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) 1.39 5.39 -11.71 4 6 0 96 274.324 5 ↓
Mid Mid (pH 6-8) 1.39 1.99 -37.16 5 6 1 98 275.332 5 ↓
Mid Mid (pH 6-8) 1.39 5.69 -38.36 5 6 1 98 275.332 5 ↓

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 3542 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 15.4 0.55 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 15.4 0.55 Binding ≤ 10μM

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