UCSF

ZINC00897143

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 4 No

Popular Name: Acrolein Acrolein

Find On: PubMed — Wikipedia — Google

CAS Number: 107-02-8

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) 0.78 1.73 -6.54 0 1 0 17 56.064 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 87? Alfa-Aesar
Melting_Point 87° Alfa-Aesar
Boiling_Point 51-53? Alfa-Aesar
Boiling_Point 51-53° Alfa-Aesar
Patent Database Links EP1000937; EP1393800; EP1422218; EP1559711; EP1580190; EP1661559; EP1882692; US2003229170; US2003236406; US2004034217; US2006004230; US2007259868; US2007265459; US2008131945; US2008242721; WO2005000804; WO2005067446; WO2005118651; WO2006027344; WO20060273 ChEBI
UniProt Database Links FUCA_METJA; GCY1_YEAST; LADH_METJA; TRPA1_HUMAN; TRPA1_MOUSE; TRPA1_RAT ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-3-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 2.13 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 800 2.13 Binding ≤ 1μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 5000 1.86 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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