UCSF

ZINC64549553

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 16 Yes

Popular Name: benzo[b][1,4]benzoxazepin-9-ol benzo[b][1,4]benzoxazepin-9-ol

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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) 2.97 3.65 -10.5 1 3 0 46 211.22 0 ↓
Hi High (pH 8-9.5) 2.97 4.42 -47.45 0 3 -1 49 210.212 0 ↓
Lo Low (pH 4.5-6) 2.97 4.06 -37.39 2 3 1 48 212.228 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 2 0.76 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 2.1 0.76 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Rings

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

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