UCSF

ZINC64540635

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 29 Yes

Popular Name: 2-[2-(4-fluorophenyl)-3-oxo-4-oxa-2-azaspiro[4.5]decan-8-yl]-1H-benzimidazole-5-carbonitrile 2-[2-(4-fluorophenyl)-3-oxo-4-ox…

Find On: PubMed — Wikipedia — Google

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) 3.84 10.14 -21.42 1 6 0 82 390.418 2 ↓
Lo Low (pH 4.5-6) 3.84 10.58 -59.76 2 6 1 83 391.426 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1585 0.28 Binding ≤ 10μM
ADA1A-2-E Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2512 0.27 Functional ≤ 10μM
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1584.89319 0.28 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2511.88643 0.27 Functional ≤ 10μM
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 0.630957344 0.44 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.