UCSF

ZINC13658860

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 Yes

Popular Name: ethyl 2,5-dimethyl-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]pyrimidine-4-carboxylate ethyl 2,5-dimethyl-6-[(5-phenyl-…

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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) 3.45 9.34 -10.58 1 7 0 94 355.423 6 ↓
Hi High (pH 8-9.5) 3.45 9.08 -46.01 0 7 -1 92 354.415 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.30 Binding ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q53I59_TRYCR Q53I59 Cyclic Nucleotide Specific Phosphodiesterase, Trycr 4600 0.30 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 6400 0.29 Functional ≤ 10μM

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

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