UCSF

ZINC28637597

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 23 No

Popular Name: ethyl ethyl

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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) 3.77 7.09 -39.78 0 5 -1 75 360.814 6 ↓
Mid Mid (pH 6-8) 3.77 7.03 -10.96 1 5 0 72 361.822 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR4-1-E Toll-like Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 230 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TLR4_HUMAN O00206 Toll-like Receptor 4, Human 160 0.41 Binding ≤ 1μM
TLR4_HUMAN O00206 Toll-like Receptor 4, Human 160 0.41 Binding ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 160 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon
IKK complex recruitment mediated by RIP1
MyD88-independent cascade
MyD88:Mal cascade initiated on plasma membrane
Toll Like Receptor 4 (TLR4) Cascade
TRAF6 mediated induction of TAK1 complex
TRIF-mediated programmed cell death

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

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