UCSF

ZINC28567920

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 30 Yes

Popular Name: 8-[(3R,4R)-4-hydroxy-4-phenyl-tetrahydropyran-3-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-[(3R,4R)-4-hydroxy-4-phenyl-te…

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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) 2.61 4.89 -33.03 3 6 1 66 408.522 3 ↓
Hi High (pH 8-9.5) 2.61 2.98 -9.22 2 6 0 65 407.514 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5300 0.25 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 58 0.34 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 58 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 5300 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Na+/Cl- dependent neurotransmitter transporters
Opioid Signalling
Peptide ligand-binding receptors

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