UCSF

ZINC28875033

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 33 Yes

Popular Name: 8-[(3S)-3-(5-methoxy-2-methyl-phenoxy)-4-methyl-pentyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-[(3S)-3-(5-methoxy-2-methyl-ph…

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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) 4.61 9.11 -41.26 2 6 1 55 452.619 8 ↓
Hi High (pH 8-9.5) 4.61 6.79 -10.52 1 6 0 54 451.611 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 47 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.32 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 47 0.31 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 34 0.32 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 2 0.37 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 47 0.31 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 34 0.32 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 2 0.37 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 56 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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