UCSF

ZINC29318434

Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 33 Yes

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) -1.73 3.59 -141.19 7 13 -2 217 457.447 10
Ref Reference (pH 7) -1.73 4.24 -128.67 7 13 -2 217 457.447 10
Lo Low (pH 4.5-6) -1.73 4.61 -136.8 8 13 -1 222 458.455 10
Lo Low (pH 4.5-6) -1.73 3.91 -151.05 8 13 -1 222 458.455 10

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 2000 0.24 Binding ≤ 10μM
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 2 0.37 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 13 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 2000 0.24 Binding ≤ 10μM
Z50266 Z50266 Enterococcus Faecium 1.5 0.37 Functional ≤ 10μM
Z50362 Z50362 Lactobacillus Casei 13 0.33 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% )