UCSF

ZINC34229645

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 28 Yes

Popular Name: 1'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[isobenzofuran-3,4'-piperidine]-1-one 1'-[6-(trifluoromethyl)-1H-benzi…

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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) 4.42 12.57 -14.32 1 5 0 58 387.361 2 ↓
Mid Mid (pH 6-8) 4.42 12.97 -41.73 2 5 1 59 388.369 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.26 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 1), Other Other 15 0.39 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 3.5 0.42 Binding ≤ 1μM
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 3.5 0.42 Binding ≤ 10μM
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 6400 0.26 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 15.3 0.39 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Peptide ligand-binding receptors

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

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