UCSF

ZINC04809572

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 29 No

Popular Name: 9-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-7-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one 9-(2-hydroxy-4,4-dimethyl-6-oxo-…

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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) 3.57 10.49 -12.87 0 5 0 70 396.483 2 ↓
Mid Mid (pH 6-8) 4.15 11.24 -55.43 0 5 -1 76 395.475 2 ↓
Mid Mid (pH 6-8) 4.15 9.79 -11.54 1 5 0 73 396.483 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 590 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 590 0.30 Binding ≤ 1μM
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 590 0.30 Binding ≤ 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% )