UCSF

ZINC22059521

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 24 No

Popular Name: (E)-3-(2-Fluorophenyl)-N-((S)-1-(3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-ethyl]acrylamide (E)-3-(2-Fluorophenyl)-N-((S)-1-…

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CAS Number: 697287-48-2

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) 3.37 6.72 -15.68 2 4 0 50 326.371 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_MOUSE Q9Z351 Voltage-gated Potassium Channel Subunit Kv7.2, Mouse 2000 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins
Voltage gated Potassium channels

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

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