UCSF

ZINC64548876

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 Yes

Popular Name: 2-(2-fluorophenyl)-8-[5-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-oxa-2-azaspiro[4.5]decan-3-one 2-(2-fluorophenyl)-8-[5-(trifluo…

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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) 5.00 10 -18.38 1 6 0 67 449.404 4 ↓
Lo Low (pH 4.5-6) 5.00 10.45 -50.73 2 6 1 69 450.412 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 6310 0.23 Binding ≤ 10μM
ADA1A-2-E Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 794 0.27 Functional ≤ 10μM
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 6309.57344 0.23 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 794.328235 0.27 Functional ≤ 10μM
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 0.630957344 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors
Voltage gated Potassium channels

Rings

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

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