UCSF

ZINC64539810

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Substance Information

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

Popular Name: 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one 8-[[[1-(2-fluorophenyl)pyrazol-4…

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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) 2.81 10.15 -65.92 2 8 1 90 423.472 5 ↓
Mid Mid (pH 6-8) 2.81 9.74 -23.14 1 8 0 85 422.464 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.