UCSF

ZINC36144078

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 No

Popular Name: [(2S,3S,4S,5S)-2-[5-[(E)-2-bromovinyl]-2,4-dioxo-pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)tetrahyd [(2S,3S,4S,5S)-2-[5-[(E)-2-bromo…

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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) 3.76 5.42 -13.48 3 9 0 131 503.39 13 ↓
Hi High (pH 8-9.5) 4.21 2.78 -51.71 2 9 -1 134 502.382 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITM-1-E Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KITM_HUMAN O00142 Thymidine Kinase, Mitochondrial, Human 6800 0.23 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% )