UCSF

ZINC64540206

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 23 Yes

Popular Name: methyl 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) 2.79 6.25 -15.89 1 6 0 77 309.325 5 ↓

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 1200 0.36 Binding ≤ 10μM
MIF-3-E Macrophage Migration Inhibitory Factor (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 0.34 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 1200 0.36 Binding ≤ 10μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 1200 0.36 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.