UCSF

ZINC28376640

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 16 Yes

Popular Name: USAN USAN

Find On: PubMed — Wikipedia — Google

CAS Number: 183204-72-0

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) 0.05 -0.92 -58.41 4 6 1 95 243.674 2 ↓
Mid Mid (pH 6-8) 0.51 -1.94 -41.95 3 6 0 98 242.666 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.31e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-1-E Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.65 Binding ≤ 10μM
TYPH-2-E Thymidine Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
TYPH-2-B Thymidine Phosphorylase (cluster #2 Of 2), Bacterial Bacteria 20 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 1.3 0.78 Binding ≤ 1μM
TYPH_ECOLI P07650 Thymidine Phosphorylase, Ecoli 20 0.67 Binding ≤ 1μM
TYPH_ECOLI P07650 Thymidine Phosphorylase, Ecoli 20 0.67 Binding ≤ 10μM
TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 1.3 0.78 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine catabolism
Pyrimidine salvage reactions

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

No pre-computed analogs available. Try a structural similarity search.