UCSF

ZINC36124518

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 23 No

Popular Name: [(2S,3S,5R)-3-hydroxy-5-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethyl]tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-3-hydroxy-5-[2-(5-me…

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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) -1.82 -0.4 -143.1 2 10 -2 157 348.248 6 ↓
Mid Mid (pH 6-8) -1.82 -1.56 -52.81 3 10 -1 154 349.256 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 2700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2700 0.34 Binding ≤ 10μM

Rings

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

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