UCSF

ZINC13514850

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 21 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) -2.10 -1.51 -160.3 2 10 -2 157 320.194 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0155705A2; EP0306605A1; EP0318464A2; EP0318464B1; EP0344937A2; EP0344937B1; EP0891373A1; US4562275; US4594418; US5093244; US5369097; US5519126; US5852001; WO1989009221A1; WO1998028321A1 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 7300 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 7300 0.34 Binding ≤ 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% )