UCSF

ZINC01529898

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 21 No

Popular Name: [(2S,3R,5S)-5-(5-fluoro-2,4-diketo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl-phosphate [(2S,3R,5S)-5-(5-fluoro-2,4-dike…

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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) -2.38 -5.71 -135.06 2 10 -2 156 324.157 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0842181A1; US5693521; US5834436; US5866548; WO1994023724A1; WO1996040695A1; WO1998026786A1; WO2000052015A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 6 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 15 0.52 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 1 0.60 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 6800 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 10 0.53 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 17 0.52 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 17 0.52 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 10 0.53 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 5.5 0.55 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 15 0.52 Functional ≤ 10μM
Z80208 Z80208 L5178Y (Lymphoma Cells) 1.4 0.59 Functional ≤ 10μM
Z81137 Z81137 L929 (Fibroblast Cells) 6800 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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