UCSF

ZINC49554537

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 22 Yes

Popular Name: 2-isobutoxy-5-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine 2-isobutoxy-5-[5-(4-pyridyl)-1H-…

Find On: PubMed — Wikipedia — Google

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) 2.78 5.57 -8.57 1 6 0 77 295.346 5 ↓
Hi High (pH 8-9.5) 2.78 5.43 -38.92 0 6 -1 75 294.338 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 24 0.48 Binding ≤ 1μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 24 0.48 Binding ≤ 10μM

Rings

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

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