UCSF

ZINC05934150

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2006 10 No

Popular Name: Bromobenzyl cyanide Bromobenzyl cyanide

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CAS Number: 5798-79-8

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) 2.42 1.94 -5.44 0 1 0 23 196.047 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 10 1.12 Binding ≤ 10μM
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 10 1.12 Functional ≤ 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 10 1.12 Binding ≤ 1μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 10 1.12 Binding ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 10 1.12 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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