UCSF

ZINC64540340

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-pyridyl)-1-oxa-3-azaspiro[4.5]decan-2-one 8-[[[1-(2-fluorophenyl)pyrazol-3…

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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) 3.88 12.45 -61.76 2 7 1 77 422.484 5 ↓
Mid Mid (pH 6-8) 3.88 11.98 -46.54 2 7 1 74 422.484 5 ↓
Mid Mid (pH 6-8) 3.88 12.25 -27.16 1 7 0 72 421.476 5 ↓
Lo Low (pH 4.5-6) 3.88 12.77 -88.79 3 7 2 78 423.492 5 ↓

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 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 0.1 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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