UCSF

ZINC03869888

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 20 No

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) -2.80 -6.32 -137.45 2 10 -2 156 306.167 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0267996A1; EP0449989A1; EP0819133A2; EP0842186A1; EP0891373A1; US4882147; US4925939; US5801155; US5849482; US5852001; US5912340; US5935830; US6072046; US6084102; US6136601; US6143877; WO1994017092A1; WO1996032496A2; WO1996040711A1; WO1997012896A1; WO199 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 3000 0.39 Binding ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 2300 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 3000 0.39 Binding ≤ 10μM
Z50362 Z50362 Lactobacillus Casei 2300 0.39 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% )