UCSF

ZINC36331730

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 44 No

Popular Name: [(2R,4R)-4-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]thietan-2-yl]methyl [(2R,4R)-4-[[acetyl-[(1-ethylpyr…

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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) 5.35 21.22 -40.95 1 8 1 89 634.948 26 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5610310; WO1994000447A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.27 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 4.3 0.27 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 4.3 0.27 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 57 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (q) signalling events
Interferon gamma signaling

Rings

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

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