UCSF

ZINC64539411

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 22 Yes

Popular Name: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(2,3-dimethoxyphenyl)methyl]-…

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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) 3.08 8.91 -15.75 0 5 0 54 299.326 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HG2A-1-E HLA-DR Antigens-associated Invariant Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HG2A_HUMAN P04233 HLA-DR Antigens-associated Invariant Chain, Human 7000 0.33 Binding ≤ 10μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 7000 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
MHC class II antigen presentation

Rings

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

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