UCSF

ZINC64540391

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 27 Yes

Popular Name: 3-[[(1R,5S)-8-(1-methyl-1-phenyl-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-(1-methyl-1-phenyl…

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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) 3.99 9.18 -38.32 3 4 1 57 365.497 5 ↓
Hi High (pH 8-9.5) 3.99 7.51 -10.12 2 4 0 56 364.489 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 4.7 0.43 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4.7 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Rings

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

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