UCSF

ZINC49067297

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 28 Yes

Popular Name: 1-[(2R,4S,5S)-4-(4-benzyltriazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2, 1-[(2R,4S,5S)-4-(4-benzyltriazol…

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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) 0.94 3.38 -25.6 2 9 0 115 383.408 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DNK-1-E Deoxynucleoside Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
KITM-1-E Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KITM_HUMAN O00142 Thymidine Kinase, Mitochondrial, Human 300 0.33 Binding ≤ 1μM
DNK_DROME Q9XZT6 Deoxynucleoside Kinase, Drome 3900 0.27 Binding ≤ 10μM
KITM_HUMAN O00142 Thymidine Kinase, Mitochondrial, Human 300 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Pyrimidine salvage reactions

Rings

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

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