UCSF

ZINC00398963

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 22 Yes

Popular Name: 3,6-diphenyl-5H-isoxazolo[4,5-c]pyridin-4-one 3,6-diphenyl-5H-isoxazolo[4,5-c]…

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) 3.64 7.97 -11.53 1 4 0 59 288.306 2 ↓
Hi High (pH 8-9.5) 4.10 6.35 -48.08 0 4 -1 62 287.298 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR4A2-1-E Nuclear Receptor Subfamily 4 Group A Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR4A2_HUMAN P43354 Nuclear Receptor Subfamily 4 Group A Member 2, Human 77.5 0.45 Binding ≤ 1μM
NR4A2_HUMAN P43354 Nuclear Receptor Subfamily 4 Group A Member 2, Human 77.5 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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

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