UCSF

ZINC00500952

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 15 Yes

Popular Name: dibenzo[b,f][1,4]oxazepine dibenzo[b,f][1,4]oxazepine

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CAS Number: 257-07-8

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) 3.48 0.76 -9.36 0 2 0 26 195.221 0 ↓

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 308 0.61 Binding ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 0 0.00 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 308 0.61 Binding ≤ 1μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 308 0.61 Binding ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 0.3 0.89 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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